4-[[[3-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methyl]benzoic acid

C19H20N2O3 — CID 122030295

IUPAC4-[[[3-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCc2cccc(N3CCCC3=O)c2)cc1
InChIInChI=1S/C19H20N2O3/c22-18-5-2-10-21(18)17-4-1-3-15(11-17)13-20-12-14-6-8-16(9-7-14)19(23)24/h1,3-4,6-9,11,20H,2,5,10,12-13H2,(H,23,24)
InChIKeyLYPIRDOBPDSITQ-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.80
Rot. Bonds6

About 4-[[[3-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methyl]benzoic acid

4-[[[3-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methyl]benzoic acid (PubChem CID 122030295) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 4-[[[3-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[3-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methyl]benzoic acid
PubChem CID122030295
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name4-[[[3-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCc2cccc(N3CCCC3=O)c2)cc1
InChIInChI=1S/C19H20N2O3/c22-18-5-2-10-21(18)17-4-1-3-15(11-17)13-20-12-14-6-8-16(9-7-14)19(23)24/h1,3-4,6-9,11,20H,2,5,10,12-13H2,(H,23,24)
InChIKeyLYPIRDOBPDSITQ-UHFFFAOYSA-N
XLogP2.80
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[[3-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methyl]benzoic acid with MolForge

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Related Compounds

1-[3-(ethylaminomethyl)phenyl]pyrrolidin-2-one
CID 63272633
4-(2-oxopyrrolidin-1-yl)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
CID 39003599
1-[3-[(chloroamino)methyl]phenyl]pyrrolidin-2-one
CID 88577305
1-[3-(methylaminomethyl)phenyl]piperidin-2-one
CID 63272190
3-(2-oxopiperidin-1-yl)benzoic acid
CID 24689039
4-[[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methylamino]methyl]benzoic acid
CID 122032900
3,3-dimethyl-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]butanamide
CID 39004153
1-[3-[(propan-2-ylamino)methyl]phenyl]piperidin-2-one
CID 113352085
1-[3-[[(5-chloro-3-fluoro-2-hydroxyphenyl)methylamino]methyl]phenyl]pyrrolidin-2-one
CID 139017347
2-amino-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-phenylpropanamide
CID 119289931
N-[[4-(ethylcarbamoyl)phenyl]methyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 86990016
N-[(4-fluorophenyl)methyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 3466711

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[3-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methyl]benzoic acid (CID 122030295) is 4-[[[3-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[3-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[3-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methyl]benzoic acid is O=C(O)c1ccc(CNCc2cccc(N3CCCC3=O)c2)cc1.
What is the InChIKey of 4-[[[3-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methyl]benzoic acid?
The InChIKey is LYPIRDOBPDSITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c22-18-5-2-10-21(18)17-4-1-3-15(11-17)13-20-12-14-6-8-16(9-7-14)19(23)24/h1,3-4,6-9,11,20H,2,5,10,12-13H2,(H,23,24).
What are the key properties of 4-[[[3-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methyl]benzoic acid?
4-[[[3-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methyl]benzoic acid has a molecular weight of 324.38 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 122030295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).