3-acetamido-4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]benzoic acid

C15H18N2O6 — CID 101353039

IUPAC3-acetamido-4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]benzoic acid
SMILESCC(=O)Nc1cc(C(=O)O)ccc1N1C(=O)CCC1(CO)CO
InChIInChI=1S/C15H18N2O6/c1-9(20)16-11-6-10(14(22)23)2-3-12(11)17-13(21)4-5-15(17,7-18)8-19/h2-3,6,18-19H,4-5,7-8H2,1H3,(H,16,20)(H,22,23)
InChIKeyDGYSYRDFJCKXFV-UHFFFAOYSA-N
MW322.32 g/mol
LogP0.19
Rot. Bonds5

About 3-acetamido-4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]benzoic acid

3-acetamido-4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]benzoic acid (PubChem CID 101353039) has the molecular formula C15H18N2O6 and a molecular weight of 322.32 g/mol. Its IUPAC name is 3-acetamido-4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-acetamido-4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]benzoic acid
PubChem CID101353039
Molecular FormulaC15H18N2O6
Molecular Weight322.32 g/mol
Exact Mass322.12
IUPAC Name3-acetamido-4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]benzoic acid
SMILESCC(=O)Nc1cc(C(=O)O)ccc1N1C(=O)CCC1(CO)CO
InChIInChI=1S/C15H18N2O6/c1-9(20)16-11-6-10(14(22)23)2-3-12(11)17-13(21)4-5-15(17,7-18)8-19/h2-3,6,18-19H,4-5,7-8H2,1H3,(H,16,20)(H,22,23)
InChIKeyDGYSYRDFJCKXFV-UHFFFAOYSA-N
XLogP0.19
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(2-aminoethyl)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-(pentan-3-ylamino)benzoic acid
CID 508067
3,4-diacetamidobenzoic acid
CID 2735923
3-acetamido-4-(hydroxymethyl)benzoic acid
CID 167726938
3-acetamido-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid
CID 20930248
4-acetamido-3-(aminomethyl)benzoic acid
CID 19359198
3-acetamido-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzoic acid
CID 20930241
3-(bromomethyl)-4-(2-oxoazetidin-1-yl)benzoic acid
CID 13400039
3-acetamido-4-fluorosulfonylbenzoic acid
CID 167739166
4-acetamido-3-cyclopropylbenzoic acid
CID 167726350
1-[2-(butan-2-ylamino)acetyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 61157597
3-[(4-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46285212
2-acetamido-4-methoxycarbonylbenzoic acid
CID 131862461

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]benzoic acid?
The IUPAC name of 3-acetamido-4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]benzoic acid (CID 101353039) is 3-acetamido-4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 3-acetamido-4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 3-acetamido-4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]benzoic acid is CC(=O)Nc1cc(C(=O)O)ccc1N1C(=O)CCC1(CO)CO.
What is the InChIKey of 3-acetamido-4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]benzoic acid?
The InChIKey is DGYSYRDFJCKXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6/c1-9(20)16-11-6-10(14(22)23)2-3-12(11)17-13(21)4-5-15(17,7-18)8-19/h2-3,6,18-19H,4-5,7-8H2,1H3,(H,16,20)(H,22,23).
What are the key properties of 3-acetamido-4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]benzoic acid?
3-acetamido-4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]benzoic acid has a molecular weight of 322.32 g/mol, XLogP of 0.19, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 101353039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).