3-[[[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid

C17H22N2O4 — CID 166178785

IUPAC3-[[[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
SMILESCC(C)CN1CC(C(=O)NCc2cccc(C(=O)O)c2)CC1=O
InChIInChI=1S/C17H22N2O4/c1-11(2)9-19-10-14(7-15(19)20)16(21)18-8-12-4-3-5-13(6-12)17(22)23/h3-6,11,14H,7-10H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyYBCMDTCRBCTXSO-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.51
Rot. Bonds6

About 3-[[[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid

3-[[[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid (PubChem CID 166178785) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 3-[[[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
PubChem CID166178785
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name3-[[[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
SMILESCC(C)CN1CC(C(=O)NCc2cccc(C(=O)O)c2)CC1=O
InChIInChI=1S/C17H22N2O4/c1-11(2)9-19-10-14(7-15(19)20)16(21)18-8-12-4-3-5-13(6-12)17(22)23/h3-6,11,14H,7-10H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyYBCMDTCRBCTXSO-UHFFFAOYSA-N
XLogP1.51
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 97077053
(3S)-N-[[3-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide
CID 94201321
1-(2-methylpropyl)-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 46109453
3-[[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 108745437
(3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 37004002
3-[[[1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 108767721
3-[[[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 125148351
N-[(6-chloro-3-pyridinyl)methyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 166541739
N-(3-methylbutyl)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 47025507
4-[[[1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 119353454
(3R)-N-[[3-(methoxymethyl)phenyl]methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 94820599
3-[(cyclohexanecarbonylamino)methyl]benzoic acid
CID 60895668

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid (CID 166178785) is 3-[[[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid is CC(C)CN1CC(C(=O)NCc2cccc(C(=O)O)c2)CC1=O.
What is the InChIKey of 3-[[[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid?
The InChIKey is YBCMDTCRBCTXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-11(2)9-19-10-14(7-15(19)20)16(21)18-8-12-4-3-5-13(6-12)17(22)23/h3-6,11,14H,7-10H2,1-2H3,(H,18,21)(H,22,23).
What are the key properties of 3-[[[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid?
3-[[[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid has a molecular weight of 318.37 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 166178785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).