4-[[(1-cyclopropyl-5-oxopyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid

C16H19N3O4 — CID 122005360

IUPAC4-[[(1-cyclopropyl-5-oxopyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid
SMILESO=C(NCc1ccc(C(=O)O)cc1)NC1CC(=O)N(C2CC2)C1
InChIInChI=1S/C16H19N3O4/c20-14-7-12(9-19(14)13-5-6-13)18-16(23)17-8-10-1-3-11(4-2-10)15(21)22/h1-4,12-13H,5-9H2,(H,21,22)(H2,17,18,23)
InChIKeyMSOONPAJEJKDMZ-UHFFFAOYSA-N
MW317.34 g/mol
LogP0.95
Rot. Bonds5

About 4-[[(1-cyclopropyl-5-oxopyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid

4-[[(1-cyclopropyl-5-oxopyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid (PubChem CID 122005360) has the molecular formula C16H19N3O4 and a molecular weight of 317.34 g/mol. Its IUPAC name is 4-[[(1-cyclopropyl-5-oxopyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(1-cyclopropyl-5-oxopyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid
PubChem CID122005360
Molecular FormulaC16H19N3O4
Molecular Weight317.34 g/mol
Exact Mass317.14
IUPAC Name4-[[(1-cyclopropyl-5-oxopyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid
SMILESO=C(NCc1ccc(C(=O)O)cc1)NC1CC(=O)N(C2CC2)C1
InChIInChI=1S/C16H19N3O4/c20-14-7-12(9-19(14)13-5-6-13)18-16(23)17-8-10-1-3-11(4-2-10)15(21)22/h1-4,12-13H,5-9H2,(H,21,22)(H2,17,18,23)
InChIKeyMSOONPAJEJKDMZ-UHFFFAOYSA-N
XLogP0.95
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid
CID 108875798
1-[(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-3-[(1-phenylcyclopropyl)methyl]urea
CID 96506763
4-[[(1-propanoylpyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid
CID 122006815
1-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-3-[(3-pyrazol-1-ylphenyl)methyl]urea
CID 71861150
1-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-3-phenylurea
CID 110747922
benzyl N-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]carbamate
CID 124505476
1-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-3-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]urea
CID 96521522
4-[[(3-tert-butylcyclobutyl)carbamoylamino]methyl]benzoic acid
CID 122015420
4-[[[4-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]methyl]benzoic acid
CID 122015845
4-[[[4-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]methyl]benzoic acid
CID 122016114
4-[[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)carbamoylamino]methyl]benzoic acid
CID 122002366
1-(4-chlorophenyl)-3-(1-cyclopropyl-5-oxopyrrolidin-3-yl)urea
CID 110747923

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-cyclopropyl-5-oxopyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(1-cyclopropyl-5-oxopyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid (CID 122005360) is 4-[[(1-cyclopropyl-5-oxopyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(1-cyclopropyl-5-oxopyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(1-cyclopropyl-5-oxopyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid is O=C(NCc1ccc(C(=O)O)cc1)NC1CC(=O)N(C2CC2)C1.
What is the InChIKey of 4-[[(1-cyclopropyl-5-oxopyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid?
The InChIKey is MSOONPAJEJKDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c20-14-7-12(9-19(14)13-5-6-13)18-16(23)17-8-10-1-3-11(4-2-10)15(21)22/h1-4,12-13H,5-9H2,(H,21,22)(H2,17,18,23).
What are the key properties of 4-[[(1-cyclopropyl-5-oxopyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid?
4-[[(1-cyclopropyl-5-oxopyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid has a molecular weight of 317.34 g/mol, XLogP of 0.95, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-cyclopropyl-5-oxopyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122005360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).