methyl (2S,4S)-4-acetyloxy-1-benzyl-5-oxopyrrolidine-2-carboxylate

C15H17NO5 — CID 11312347

IUPACmethyl (2S,4S)-4-acetyloxy-1-benzyl-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)N1Cc1ccccc1
InChIInChI=1S/C15H17NO5/c1-10(17)21-13-8-12(15(19)20-2)16(14(13)18)9-11-6-4-3-5-7-11/h3-7,12-13H,8-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyBPAZDADCQKQHHJ-STQMWFEESA-N
MW291.30 g/mol
LogP0.89
Rot. Bonds4

About methyl (2S,4S)-4-acetyloxy-1-benzyl-5-oxopyrrolidine-2-carboxylate

methyl (2S,4S)-4-acetyloxy-1-benzyl-5-oxopyrrolidine-2-carboxylate (PubChem CID 11312347) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is methyl (2S,4S)-4-acetyloxy-1-benzyl-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-acetyloxy-1-benzyl-5-oxopyrrolidine-2-carboxylate
PubChem CID11312347
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Namemethyl (2S,4S)-4-acetyloxy-1-benzyl-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)N1Cc1ccccc1
InChIInChI=1S/C15H17NO5/c1-10(17)21-13-8-12(15(19)20-2)16(14(13)18)9-11-6-4-3-5-7-11/h3-7,12-13H,8-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyBPAZDADCQKQHHJ-STQMWFEESA-N
XLogP0.89
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S,4R)-1,4-dibenzyl-5-oxopyrrolidine-2-carboxylate
CID 15432229
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
[(2R,3R,4R)-2,4-diacetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate
CID 24827233
methyl 1-benzyl-6-oxopiperidine-2-carboxylate
CID 23525582
methyl (2S,4S)-4-acetyl-1-benzylpyrrolidine-2-carboxylate
CID 129390617
methyl 1-benzyl-4-methylidene-5-oxopyrrolidine-2-carboxylate
CID 44597556
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617
methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480
1-O-tert-butyl 2-O-methyl (2S,4R)-4-acetyloxy-5-oxopyrrolidine-1,2-dicarboxylate
CID 15516197
(2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid
CID 69447000
methyl (3S,4aS,8aR)-2-benzyl-1-oxo-6-trimethylsilyloxy-3,4,4a,7,8,8a-hexahydroisoquinoline-3-carboxylate
CID 67712298
[(2S,3S)-2-acetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate
CID 10637302

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-acetyloxy-1-benzyl-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-acetyloxy-1-benzyl-5-oxopyrrolidine-2-carboxylate (CID 11312347) is methyl (2S,4S)-4-acetyloxy-1-benzyl-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-acetyloxy-1-benzyl-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-acetyloxy-1-benzyl-5-oxopyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)N1Cc1ccccc1.
What is the InChIKey of methyl (2S,4S)-4-acetyloxy-1-benzyl-5-oxopyrrolidine-2-carboxylate?
The InChIKey is BPAZDADCQKQHHJ-STQMWFEESA-N. The full InChI is InChI=1S/C15H17NO5/c1-10(17)21-13-8-12(15(19)20-2)16(14(13)18)9-11-6-4-3-5-7-11/h3-7,12-13H,8-9H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of methyl (2S,4S)-4-acetyloxy-1-benzyl-5-oxopyrrolidine-2-carboxylate?
methyl (2S,4S)-4-acetyloxy-1-benzyl-5-oxopyrrolidine-2-carboxylate has a molecular weight of 291.30 g/mol, XLogP of 0.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-acetyloxy-1-benzyl-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 11312347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).