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

C15H18N2O4 — CID 11942810

IUPACmethyl (2S,4S)-1-acetyl-4-benzamidopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)c2ccccc2)CN1C(C)=O
InChIInChI=1S/C15H18N2O4/c1-10(18)17-9-12(8-13(17)15(20)21-2)16-14(19)11-6-4-3-5-7-11/h3-7,12-13H,8-9H2,1-2H3,(H,16,19)/t12-,13-/m0/s1
InChIKeyVUVYONMDCKIQRI-STQMWFEESA-N
MW290.32 g/mol
LogP0.58
Rot. Bonds3

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

methyl (2S,4S)-1-acetyl-4-benzamidopyrrolidine-2-carboxylate (PubChem CID 11942810) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is methyl (2S,4S)-1-acetyl-4-benzamidopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-1-acetyl-4-benzamidopyrrolidine-2-carboxylate
PubChem CID11942810
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Namemethyl (2S,4S)-1-acetyl-4-benzamidopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)c2ccccc2)CN1C(C)=O
InChIInChI=1S/C15H18N2O4/c1-10(18)17-9-12(8-13(17)15(20)21-2)16-14(19)11-6-4-3-5-7-11/h3-7,12-13H,8-9H2,1-2H3,(H,16,19)/t12-,13-/m0/s1
InChIKeyVUVYONMDCKIQRI-STQMWFEESA-N
XLogP0.58
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Proglumide sodium
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N2-Benzoyl-L-glutamine
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4-fluoro-N-[3-methyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]benzamide
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(S)-2-[[(2S,3R)-1-[(S)-2-(Benzoylamino)-6-guanidinohexanoyl]-3-methyl-4-[(Z)-ethylidene]-2-pyrrolidinyl]carbonylamino]-4-methylpentanoic acid
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Benzoylphenylalanyl-alanyl-proline
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methyl (2S)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate
CID 10218622

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-1-acetyl-4-benzamidopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-1-acetyl-4-benzamidopyrrolidine-2-carboxylate (CID 11942810) is methyl (2S,4S)-1-acetyl-4-benzamidopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-1-acetyl-4-benzamidopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-1-acetyl-4-benzamidopyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](NC(=O)c2ccccc2)CN1C(C)=O.
What is the InChIKey of methyl (2S,4S)-1-acetyl-4-benzamidopyrrolidine-2-carboxylate?
The InChIKey is VUVYONMDCKIQRI-STQMWFEESA-N. The full InChI is InChI=1S/C15H18N2O4/c1-10(18)17-9-12(8-13(17)15(20)21-2)16-14(19)11-6-4-3-5-7-11/h3-7,12-13H,8-9H2,1-2H3,(H,16,19)/t12-,13-/m0/s1.
What are the key properties of methyl (2S,4S)-1-acetyl-4-benzamidopyrrolidine-2-carboxylate?
methyl (2S,4S)-1-acetyl-4-benzamidopyrrolidine-2-carboxylate has a molecular weight of 290.32 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-1-acetyl-4-benzamidopyrrolidine-2-carboxylate is sourced from PubChem (CID 11942810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).