Benzyl (S)-(-)-tetrahydro-5-oxo-3-furanylcarbamate

HCID 697922

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Basic information

CAS: 87219-29-2
Standard SMILES: O=C1C[C@H](NC(=O)OCc2ccccc2)CO1
InChIKey: BNIBNUOPVTZWRT-JTQLQIEISA-N
Molecular formula: C12H13NO4
Average molar mass: 235.24 g/mol
Monoisotopic mass: 235.0844579

Names & identifiers

Preferred name: Benzyl (S)-(-)-tetrahydro-5-oxo-3-furanylcarbamate
IUPAC: benzyl N-[(3S)-5-oxooxolan-3-yl]carbamate
English name: Benzyl (S)-(-)-tetrahydro-5-oxo-3-furanylcarbamate
Molecular formula: C12H13NO4
Molecular weight: 235.24

Names & synonyms

87219-29-2Benzyl (S)-(-)-tetrahydro-5-oxo-3-furanylcarbamateRefChem:328388695-050-9BNIBNUOPVTZWRT-JTQLQIEISA-N(S)-Benzyl (5-oxotetrahydrofuran-3-yl)carbamatebenzyl N-[(3S)-5-oxooxolan-3-yl]carbamateMFCD00216569benzyl (S)-(-)-tetrahydro-5-oxo-3-furanyl-carbama(S)-4-(Cbz-amino)-2-oxotetrahydrofuranSCHEMBL78362benzyl (s)-tetrahydro-5-oxo-3-furanylcarbamate

Show more names

(S)-4-(BenzyloxycarbonylamiCbz-S-3-Amino-γ-butyrolactone(S)-3-Cbz-amino-γ-butyrolactoneCbz-S-3-Amino-gamma-butyrolactone(S)-β-(Cbz-amino)-γ-butyrolactone(S)-4-(Cbz-amino)tetrahydrofuran-2-one(S)-β-(Carbobenzoxyamino)-γ-butyrolactone

SMR001223775(S)-beta-(Cbz-amino)-gamma-butyrolactoneBenzyl 5-oxotetrahydro-3-furanylcarbamate #(S)-beta-(Carbobenzoxyamino)-gamma-butyrolactoneN-((3S)-5-oxo(3-2,3,4-trihydrofuryl))(phenylmethoxy)carboxamide(S)-benzyl 5-oxotetrahydrofuran-3-ylcarbamateAM807616Carbamic acid, [(3S)-tetrahydro-5-oxo-3-furanyl]-, phenylmethyl ester

Database identifiers

CAS: 87219-29-2
PubChem CID: 697922
DTXSID: DTXSID30351330
ChEMBL: CHEMBL94403
EC Number: 695-050-9
Nikkaji: J1.485.601C

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 64.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 17
Formal charge: 0
Complexity: 286

Experimental & physicochemical properties

Solubility>35.3 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Melting point: 103 · 103-105 °C (lit.)
Boiling point: 466.1 · 466.1±44.0 °C(Predicted)
Density: 1.27 · 1.27
storage temp.: 2 · 2-8°C
solubility: soluble in Chloroform
form: Crystalline Powder
pka: 10.87 · 10.87±0.20(Predicted)
color: White
optical activity: 21 · [α]21/D 49°, c = 1 in acetone
InChI: 1S/C12H13NO4/c14-11-6-10(8-16-11)13-12(15)17-7-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,15)/t10-/m0/s1
InChIKey: BNIBNUOPVTZWRT-JTQLQIEISA-N
SMILES: O=C1C[C@@H](CO1)NC(=O)OCc2ccccc2
UNSPSC Code: 12352005 · 12352005
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 317 · H317
Precautionary statements: 280 · P280
Hazard Codes: Xi
Risk Statements: 43 · 43
Safety Statements: 36 · 36/37-24/25
WGK Germany: 3 · 3
HS Code: 29321900 · 29321900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 1 · Skin Sens. 1