1-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid

C17H23N3O4 — CID 122075376

IUPAC1-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)CC(=O)Nc1ccc(NC(=O)N2CCC(C(=O)O)C2)cc1
InChIInChI=1S/C17H23N3O4/c1-11(2)9-15(21)18-13-3-5-14(6-4-13)19-17(24)20-8-7-12(10-20)16(22)23/h3-6,11-12H,7-10H2,1-2H3,(H,18,21)(H,19,24)(H,22,23)
InChIKeyNETHEUUZECJHRS-UHFFFAOYSA-N
MW333.39 g/mol
LogP2.61
Rot. Bonds5

About 1-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid

1-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122075376) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 1-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122075376
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name1-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)CC(=O)Nc1ccc(NC(=O)N2CCC(C(=O)O)C2)cc1
InChIInChI=1S/C17H23N3O4/c1-11(2)9-15(21)18-13-3-5-14(6-4-13)19-17(24)20-8-7-12(10-20)16(22)23/h3-6,11-12H,7-10H2,1-2H3,(H,18,21)(H,19,24)(H,22,23)
InChIKeyNETHEUUZECJHRS-UHFFFAOYSA-N
XLogP2.61
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-acetylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63031650
1-[[4-(2,2-difluoroethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122086163
4-[4-(3-methylbutanoylamino)anilino]cyclohexane-1-carboxylic acid
CID 122029485
1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122085939
1-[[4-(difluoromethylsulfonyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122074333
N-[4-(3-methylbutanoylamino)phenyl]cyclopropanecarboxamide
CID 17193989
1-[[3-(2-methylpropoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122076727
3-methyl-N-[4-[(2-piperidin-1-ylacetyl)amino]phenyl]butanamide
CID 54815187
1-[[4-(2-cyanopropan-2-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122075851
1-[[6-(2-methylpropoxy)-3-pyridinyl]carbamoyl]piperidine-3-carboxylic acid
CID 122084895
1-(2-methylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63031885
1-[[4-(butan-2-ylcarbamoyl)phenyl]carbamoyl]piperidine-4-carboxylic acid
CID 122077567

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 122075376) is 1-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid is CC(C)CC(=O)Nc1ccc(NC(=O)N2CCC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is NETHEUUZECJHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-11(2)9-15(21)18-13-3-5-14(6-4-13)19-17(24)20-8-7-12(10-20)16(22)23/h3-6,11-12H,7-10H2,1-2H3,(H,18,21)(H,19,24)(H,22,23).
What are the key properties of 1-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
1-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 333.39 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122075376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).