3-[methyl-[(3-pyrrolidin-1-ylphenyl)carbamoyl]amino]propanoic acid

C15H21N3O3 — CID 122078062

IUPAC3-[methyl-[(3-pyrrolidin-1-ylphenyl)carbamoyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Nc1cccc(N2CCCC2)c1
InChIInChI=1S/C15H21N3O3/c1-17(10-7-14(19)20)15(21)16-12-5-4-6-13(11-12)18-8-2-3-9-18/h4-6,11H,2-3,7-10H2,1H3,(H,16,21)(H,19,20)
InChIKeyWIDQKQHGVQSLDF-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.23
Rot. Bonds5

About 3-[methyl-[(3-pyrrolidin-1-ylphenyl)carbamoyl]amino]propanoic acid

3-[methyl-[(3-pyrrolidin-1-ylphenyl)carbamoyl]amino]propanoic acid (PubChem CID 122078062) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[methyl-[(3-pyrrolidin-1-ylphenyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[(3-pyrrolidin-1-ylphenyl)carbamoyl]amino]propanoic acid
PubChem CID122078062
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name3-[methyl-[(3-pyrrolidin-1-ylphenyl)carbamoyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Nc1cccc(N2CCCC2)c1
InChIInChI=1S/C15H21N3O3/c1-17(10-7-14(19)20)15(21)16-12-5-4-6-13(11-12)18-8-2-3-9-18/h4-6,11H,2-3,7-10H2,1H3,(H,16,21)(H,19,20)
InChIKeyWIDQKQHGVQSLDF-UHFFFAOYSA-N
XLogP2.23
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R)-3-hydroxybutyl]-1-methyl-3-(3-pyrrolidin-1-ylphenyl)urea
CID 97222637
1-methyl-3-(3-pyrrolidin-1-ylphenyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)urea
CID 84598426
3-[3-(azepan-1-yl)phenyl]-1-butyl-1-(2-hydroxyethyl)urea
CID 111453660
3-[methyl-[[3-(methylaminomethyl)phenyl]carbamoyl]amino]propanoic acid
CID 55134853
3-[(3-methoxycarbonylphenyl)carbamoyl-methylamino]propanoic acid
CID 122076118
3-[(3-cyanophenyl)carbamoyl-methylamino]propanoic acid
CID 60990103
2-(methylamino)-N-(3-pyrrolidin-1-ylphenyl)acetamide
CID 54862520
3-[[3-(1,1-difluoroethyl)phenyl]carbamoyl-methylamino]propanoic acid
CID 122090864
methyl N-(3-piperidin-1-ylphenyl)carbamate
CID 110362130
4-(methylamino)-N-(3-pyrrolidin-1-ylphenyl)butanamide
CID 54862533
1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[3-(4-methylpiperidin-1-yl)phenyl]urea
CID 109397072
2-chloro-N-(3-piperidin-1-ylphenyl)acetamide
CID 43822445

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(3-pyrrolidin-1-ylphenyl)carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[(3-pyrrolidin-1-ylphenyl)carbamoyl]amino]propanoic acid (CID 122078062) is 3-[methyl-[(3-pyrrolidin-1-ylphenyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[(3-pyrrolidin-1-ylphenyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[(3-pyrrolidin-1-ylphenyl)carbamoyl]amino]propanoic acid is CN(CCC(=O)O)C(=O)Nc1cccc(N2CCCC2)c1.
What is the InChIKey of 3-[methyl-[(3-pyrrolidin-1-ylphenyl)carbamoyl]amino]propanoic acid?
The InChIKey is WIDQKQHGVQSLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-17(10-7-14(19)20)15(21)16-12-5-4-6-13(11-12)18-8-2-3-9-18/h4-6,11H,2-3,7-10H2,1H3,(H,16,21)(H,19,20).
What are the key properties of 3-[methyl-[(3-pyrrolidin-1-ylphenyl)carbamoyl]amino]propanoic acid?
3-[methyl-[(3-pyrrolidin-1-ylphenyl)carbamoyl]amino]propanoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(3-pyrrolidin-1-ylphenyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 122078062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).