4-[[(1-propanoylpyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid

C16H21N3O4 — CID 122006815

IUPAC4-[[(1-propanoylpyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid
SMILESCCC(=O)N1CCC(NC(=O)NCc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C16H21N3O4/c1-2-14(20)19-8-7-13(10-19)18-16(23)17-9-11-3-5-12(6-4-11)15(21)22/h3-6,13H,2,7-10H2,1H3,(H,21,22)(H2,17,18,23)
InChIKeyNXOKOFQFGMZOGN-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.19
Rot. Bonds5

About 4-[[(1-propanoylpyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid

4-[[(1-propanoylpyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid (PubChem CID 122006815) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 4-[[(1-propanoylpyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(1-propanoylpyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid
PubChem CID122006815
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name4-[[(1-propanoylpyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid
SMILESCCC(=O)N1CCC(NC(=O)NCc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C16H21N3O4/c1-2-14(20)19-8-7-13(10-19)18-16(23)17-9-11-3-5-12(6-4-11)15(21)22/h3-6,13H,2,7-10H2,1H3,(H,21,22)(H2,17,18,23)
InChIKeyNXOKOFQFGMZOGN-UHFFFAOYSA-N
XLogP1.19
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1-propanoylpyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(1-propanoylpyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid (CID 122006815) is 4-[[(1-propanoylpyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(1-propanoylpyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(1-propanoylpyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid is CCC(=O)N1CCC(NC(=O)NCc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[[(1-propanoylpyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid?
The InChIKey is NXOKOFQFGMZOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-2-14(20)19-8-7-13(10-19)18-16(23)17-9-11-3-5-12(6-4-11)15(21)22/h3-6,13H,2,7-10H2,1H3,(H,21,22)(H2,17,18,23).
What are the key properties of 4-[[(1-propanoylpyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid?
4-[[(1-propanoylpyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid has a molecular weight of 319.36 g/mol, XLogP of 1.19, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-propanoylpyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122006815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).