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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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).