1-(3,3-Dimethyl-1,2-dioxopentyl)-L-proline methyl ester

HCID 9837960
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Basic information

CAS
186268-77-9
Standard SMILES
CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OC
InChIKey
VLNHKSCDLQIJMI-VIFPVBQESA-N
Molecular formula
C13H21NO4
Average molar mass
255.31 g/mol
Monoisotopic mass
255.14705815

Names & identifiers

Preferred name
1-(3,3-Dimethyl-1,2-dioxopentyl)-L-proline methyl ester
IUPAC
methyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
English name
METHYL(2S)-1-(1,2-DIOXO-3,3-DIMETHYPENTYL)-2-PYRROLIDINECARBOXYLATE
Molecular formula
C13H21NO4
Molecular weight
255.31

Names & synonyms

186268-77-9methyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylateDTXSID9012064741-(3,3-Dimethyl-1,2-dioxopentyl)-L-proline methyl esterRefChem:422725DTXCID201637882606-076-7Methyl(2S)-1-(1,2-dioxo-3,3-dimethypentyl)-2-pyrrolidinecarboxylateMethyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-pyrrolidine-2-carboxylateVLNHKSCDLQIJMI-VIFPVBQESA-NMFCD02179273SCHEMBL2004442
Show more names
L-Proline, 1-(3,3-dimethyl-1,2-dioxopentyl)-, methyl ester
AKOS015991367AKOS025393352Methyl (2S)-1-(3,3-dimethyl-2-oxo-pentanoyl)pyrrolidine-2-carboxylateEG-0048Methyl (3,3-dimethyl-2-oxopentanoyl)-L-prolinateMethyl 1-(3,3-dimethyl-2-oxopentanoyl)-L-prolinate(S)-Methyl1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate(S)-Methyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate

Database identifiers

CAS
186268-77-9
PubChem CID
9837960
DTXSID
DTXSID901206474
EC Number
606-076-7

Properties

Computed structural properties

XLogP
1.8
Topological polar surface area
63.7 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
4
Rotatable bonds
5
Heavy atoms
18

Physicochemical properties

Boiling point
338.7 · 338.7±52.0 °C(Predicted)
Density
1.118 · 1.118±0.06 g/cm3(Predicted)
pka
-3.45 · -3.45±0.40(Predicted)
Symbol(GHS)
7 · GHS07
Signal word
Warning
Hazard statements
302 · H302+H312+H332-H315-H319-H335

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code
2918300090
Signal word
Warning
Symbol(GHS)
GHS07
Hazard statements
H302+H312+H332-H315-H319-H335
Precautionary statements
P260-P280-P301+P312

Chemistry & industry

Suppliers7 total

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [email protected]
上海创焰化学科技有限公司021-11111111 11111111111 · [email protected]
苏州美石生物科技有限公司1173954148q · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]

Related reactions

31 records
New reaction record

Compound notes

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