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

HCID 9837960CAS 186268-77-9

基本情報

標準SMILES: CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OC
InChIKey: VLNHKSCDLQIJMI-VIFPVBQESA-N
分子式: C13H21NO4
平均分子量: 255.31 g/mol
単同位体質量: 255.14705815

名称と識別子

優先名称: 1-(3,3-Dimethyl-1,2-dioxopentyl)-L-proline methyl ester
IUPAC: methyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
英語名: METHYL(2S)-1-(1,2-DIOXO-3,3-DIMETHYPENTYL)-2-PYRROLIDINECARBOXYLATE
分子式: C13H21NO4
分子量: 255.31

名称と別名

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

名称をさらに表示

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

データベース識別子

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

物性

構造計算による物性

XLogP: 1.8
極性表面積: 63.7 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 5
重原子数: 18
形式電荷: 0
複雑度: 362

物理化学的性質

沸点: 338.7 · 338.7±52.0 °C(Predicted)
比重(密度): 1.118 · 1.118±0.06 g/cm3(Predicted)
酸解離定数(Pka): -3.45 · -3.45±0.40(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

hs_code: 2918300090

化学と産業

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