methyl (2S,4S)-4-acetyl-1-benzylpyrrolidine-2-carboxylate

C15H19NO3 — CID 129390617

IUPACmethyl (2S,4S)-4-acetyl-1-benzylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(C)=O)CN1Cc1ccccc1
InChIInChI=1S/C15H19NO3/c1-11(17)13-8-14(15(18)19-2)16(10-13)9-12-6-4-3-5-7-12/h3-7,13-14H,8-10H2,1-2H3/t13-,14-/m0/s1
InChIKeyDLHBEWQNDMGMCM-KBPBESRZSA-N
MW261.32 g/mol
LogP1.64
Rot. Bonds4

About methyl (2S,4S)-4-acetyl-1-benzylpyrrolidine-2-carboxylate

methyl (2S,4S)-4-acetyl-1-benzylpyrrolidine-2-carboxylate (PubChem CID 129390617) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is methyl (2S,4S)-4-acetyl-1-benzylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-acetyl-1-benzylpyrrolidine-2-carboxylate
PubChem CID129390617
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Namemethyl (2S,4S)-4-acetyl-1-benzylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(C)=O)CN1Cc1ccccc1
InChIInChI=1S/C15H19NO3/c1-11(17)13-8-14(15(18)19-2)16(10-13)9-12-6-4-3-5-7-12/h3-7,13-14H,8-10H2,1-2H3/t13-,14-/m0/s1
InChIKeyDLHBEWQNDMGMCM-KBPBESRZSA-N
XLogP1.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
methyl 1-benzylpiperidine-2-carboxylate
CID 10443988
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
4-[(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)methyl]benzoic acid
CID 115971503
(2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid
CID 69447000
methyl (2S,4S)-4-acetyloxy-1-benzyl-5-oxopyrrolidine-2-carboxylate
CID 11312347
methyl 1-[(2-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 112632963
methyl 1-benzyl-4-[2-methyl-1,1-bis(methylsilyloxy)propan-2-yl]pyrrolidine-2-carboxylate
CID 173345514
methyl 1-benzylpiperazine-2-carboxylate
CID 22721935
methyl (2R,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 134263030

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-acetyl-1-benzylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-acetyl-1-benzylpyrrolidine-2-carboxylate (CID 129390617) is methyl (2S,4S)-4-acetyl-1-benzylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-acetyl-1-benzylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-acetyl-1-benzylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](C(C)=O)CN1Cc1ccccc1.
What is the InChIKey of methyl (2S,4S)-4-acetyl-1-benzylpyrrolidine-2-carboxylate?
The InChIKey is DLHBEWQNDMGMCM-KBPBESRZSA-N. The full InChI is InChI=1S/C15H19NO3/c1-11(17)13-8-14(15(18)19-2)16(10-13)9-12-6-4-3-5-7-12/h3-7,13-14H,8-10H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of methyl (2S,4S)-4-acetyl-1-benzylpyrrolidine-2-carboxylate?
methyl (2S,4S)-4-acetyl-1-benzylpyrrolidine-2-carboxylate has a molecular weight of 261.32 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-acetyl-1-benzylpyrrolidine-2-carboxylate is sourced from PubChem (CID 129390617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).