2-[(1-benzylpyrrolidine-2-carbonyl)-methylamino]propanoic acid

C16H22N2O3 — CID 119358457

IUPAC2-[(1-benzylpyrrolidine-2-carbonyl)-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)C1CCCN1Cc1ccccc1
InChIInChI=1S/C16H22N2O3/c1-12(16(20)21)17(2)15(19)14-9-6-10-18(14)11-13-7-4-3-5-8-13/h3-5,7-8,12,14H,6,9-11H2,1-2H3,(H,20,21)
InChIKeyFTUNTOJBCCBQIP-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.58
Rot. Bonds5

About 2-[(1-benzylpyrrolidine-2-carbonyl)-methylamino]propanoic acid

2-[(1-benzylpyrrolidine-2-carbonyl)-methylamino]propanoic acid (PubChem CID 119358457) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[(1-benzylpyrrolidine-2-carbonyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(1-benzylpyrrolidine-2-carbonyl)-methylamino]propanoic acid
PubChem CID119358457
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-[(1-benzylpyrrolidine-2-carbonyl)-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)C1CCCN1Cc1ccccc1
InChIInChI=1S/C16H22N2O3/c1-12(16(20)21)17(2)15(19)14-9-6-10-18(14)11-13-7-4-3-5-8-13/h3-5,7-8,12,14H,6,9-11H2,1-2H3,(H,20,21)
InChIKeyFTUNTOJBCCBQIP-UHFFFAOYSA-N
XLogP1.58
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[1-[(4-fluorophenyl)methyl]pyrrolidine-2-carbonyl]-methylamino]propanoic acid
CID 154740345
(2R)-1-benzyl-N-methoxy-N-methylpyrrolidine-2-carboxamide
CID 91756900
2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]-ethylamino]acetic acid
CID 124683732
1-benzyl-N-(1-hydroxypropan-2-yl)pyrrolidine-2-carboxamide
CID 110904280
1-(1-benzylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one
CID 70799307
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
(2S)-1-benzyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 94665811
(2R)-1-benzylpyrrolidine-2-carboxamide;hydrochloride
CID 141477985
1-benzyl-N-[2-(methylamino)propyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 120829939
(1-benzylpyrrolidin-2-yl)-pyrrolidin-1-ylmethanone
CID 23282646
(2R)-1-benzyl-N-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)pyrrolidine-2-carboxamide
CID 125137031
methyl 1-benzylpiperidine-2-carboxylate
CID 10443988

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpyrrolidine-2-carbonyl)-methylamino]propanoic acid?
The IUPAC name of 2-[(1-benzylpyrrolidine-2-carbonyl)-methylamino]propanoic acid (CID 119358457) is 2-[(1-benzylpyrrolidine-2-carbonyl)-methylamino]propanoic acid.
What is the SMILES notation for 2-[(1-benzylpyrrolidine-2-carbonyl)-methylamino]propanoic acid?
The canonical SMILES for 2-[(1-benzylpyrrolidine-2-carbonyl)-methylamino]propanoic acid is CC(C(=O)O)N(C)C(=O)C1CCCN1Cc1ccccc1.
What is the InChIKey of 2-[(1-benzylpyrrolidine-2-carbonyl)-methylamino]propanoic acid?
The InChIKey is FTUNTOJBCCBQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-12(16(20)21)17(2)15(19)14-9-6-10-18(14)11-13-7-4-3-5-8-13/h3-5,7-8,12,14H,6,9-11H2,1-2H3,(H,20,21).
What are the key properties of 2-[(1-benzylpyrrolidine-2-carbonyl)-methylamino]propanoic acid?
2-[(1-benzylpyrrolidine-2-carbonyl)-methylamino]propanoic acid has a molecular weight of 290.36 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpyrrolidine-2-carbonyl)-methylamino]propanoic acid is sourced from PubChem (CID 119358457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).