methyl (2S,3S)-3-(1-acetyloxyethyl)-1-benzyl-4-oxoazetidine-2-carboxylate

C16H19NO5 — CID 134943582

IUPACmethyl (2S,3S)-3-(1-acetyloxyethyl)-1-benzyl-4-oxoazetidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C(C)OC(C)=O)C(=O)N1Cc1ccccc1
InChIInChI=1S/C16H19NO5/c1-10(22-11(2)18)13-14(16(20)21-3)17(15(13)19)9-12-7-5-4-6-8-12/h4-8,10,13-14H,9H2,1-3H3/t10?,13-,14+/m1/s1
InChIKeyIDBNCEKYZLSIGV-ADSMYIAOSA-N
MW305.33 g/mol
LogP1.14
Rot. Bonds5

About methyl (2S,3S)-3-(1-acetyloxyethyl)-1-benzyl-4-oxoazetidine-2-carboxylate

methyl (2S,3S)-3-(1-acetyloxyethyl)-1-benzyl-4-oxoazetidine-2-carboxylate (PubChem CID 134943582) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is methyl (2S,3S)-3-(1-acetyloxyethyl)-1-benzyl-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-(1-acetyloxyethyl)-1-benzyl-4-oxoazetidine-2-carboxylate
PubChem CID134943582
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Namemethyl (2S,3S)-3-(1-acetyloxyethyl)-1-benzyl-4-oxoazetidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C(C)OC(C)=O)C(=O)N1Cc1ccccc1
InChIInChI=1S/C16H19NO5/c1-10(22-11(2)18)13-14(16(20)21-3)17(15(13)19)9-12-7-5-4-6-8-12/h4-8,10,13-14H,9H2,1-3H3/t10?,13-,14+/m1/s1
InChIKeyIDBNCEKYZLSIGV-ADSMYIAOSA-N
XLogP1.14
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S)-N-[(2S)-1-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carboxamide
CID 145986961
Diethyl 1-benzylazetidine-2,4-dicarboxylate
CID 19908222
cis-Diethyl 1-benzylazetidine-2,4-dicarboxylate
CID 102218591
rac-2,4-diethyl (2R,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 124582532
Diethyl 1-benzyl-4,5-dioxopyrrolidine-2,3-dicarboxylate
CID 244318
Methyl 5-benzyl-6-oxo-5-azaspiro[2.3]hexane-4-carboxylate
CID 11322539
Dimethyl (3r,4r,5s)-(+)-1-methoxycarbonylmethyl-2-oxo-5-phenylpyrrolidine-3,4-dicarboxylate
CID 15314816
(3R,4R)-1-benzyl-3-methyl-7-oxa-1-azaspiro[3.4]octane-2,8-dione
CID 132572078
methyl (2R)-1-[(4-fluorophenyl)methyl]-4-oxoazetidine-2-carboxylate
CID 49793952
Ethyl 1-benzyl-4-oxoazetidine-2-carboxylate
CID 10879033
Diethyl 1-benzyl-4-oxoazetidine-2,2-dicarboxylate
CID 13505935
(4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidine-2,3-dione
CID 11357834

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-(1-acetyloxyethyl)-1-benzyl-4-oxoazetidine-2-carboxylate?
The IUPAC name of methyl (2S,3S)-3-(1-acetyloxyethyl)-1-benzyl-4-oxoazetidine-2-carboxylate (CID 134943582) is methyl (2S,3S)-3-(1-acetyloxyethyl)-1-benzyl-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-(1-acetyloxyethyl)-1-benzyl-4-oxoazetidine-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-(1-acetyloxyethyl)-1-benzyl-4-oxoazetidine-2-carboxylate is COC(=O)[C@@H]1[C@@H](C(C)OC(C)=O)C(=O)N1Cc1ccccc1.
What is the InChIKey of methyl (2S,3S)-3-(1-acetyloxyethyl)-1-benzyl-4-oxoazetidine-2-carboxylate?
The InChIKey is IDBNCEKYZLSIGV-ADSMYIAOSA-N. The full InChI is InChI=1S/C16H19NO5/c1-10(22-11(2)18)13-14(16(20)21-3)17(15(13)19)9-12-7-5-4-6-8-12/h4-8,10,13-14H,9H2,1-3H3/t10?,13-,14+/m1/s1.
What are the key properties of methyl (2S,3S)-3-(1-acetyloxyethyl)-1-benzyl-4-oxoazetidine-2-carboxylate?
methyl (2S,3S)-3-(1-acetyloxyethyl)-1-benzyl-4-oxoazetidine-2-carboxylate has a molecular weight of 305.33 g/mol, XLogP of 1.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-(1-acetyloxyethyl)-1-benzyl-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 134943582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).