2-methyl-3-[(4-pyrrolidin-1-ylphenyl)carbamoylamino]propanoic acid

C15H21N3O3 — CID 63179912

IUPAC2-methyl-3-[(4-pyrrolidin-1-ylphenyl)carbamoylamino]propanoic acid
SMILESCC(CNC(=O)Nc1ccc(N2CCCC2)cc1)C(=O)O
InChIInChI=1S/C15H21N3O3/c1-11(14(19)20)10-16-15(21)17-12-4-6-13(7-5-12)18-8-2-3-9-18/h4-7,11H,2-3,8-10H2,1H3,(H,19,20)(H2,16,17,21)
InChIKeyBKGXSPUVEFLNNW-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.13
Rot. Bonds5

About 2-methyl-3-[(4-pyrrolidin-1-ylphenyl)carbamoylamino]propanoic acid

2-methyl-3-[(4-pyrrolidin-1-ylphenyl)carbamoylamino]propanoic acid (PubChem CID 63179912) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-methyl-3-[(4-pyrrolidin-1-ylphenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(4-pyrrolidin-1-ylphenyl)carbamoylamino]propanoic acid
PubChem CID63179912
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name2-methyl-3-[(4-pyrrolidin-1-ylphenyl)carbamoylamino]propanoic acid
SMILESCC(CNC(=O)Nc1ccc(N2CCCC2)cc1)C(=O)O
InChIInChI=1S/C15H21N3O3/c1-11(14(19)20)10-16-15(21)17-12-4-6-13(7-5-12)18-8-2-3-9-18/h4-7,11H,2-3,8-10H2,1H3,(H,19,20)(H2,16,17,21)
InChIKeyBKGXSPUVEFLNNW-UHFFFAOYSA-N
XLogP2.13
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(4-piperidin-1-ylphenyl)urea
CID 108890460
1-propan-2-yl-3-[4-(4-pyrrolidin-1-ylanilino)phenyl]urea
CID 112988776
2-methyl-3-[(4-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 62669376
3-chloro-2-methyl-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 62727759
N-ethyl-2-[(4-piperidin-1-ylphenyl)carbamoylamino]acetamide
CID 86986680
(4-pyrrolidin-1-ylphenyl)carbamic acid
CID 91209465
2-(4-pyrrolidin-1-ylanilino)propanoic acid
CID 63179408
1-(2-ethyl-2-hydroxybutyl)-3-(4-piperidin-1-ylphenyl)urea
CID 111103418
1-(cyclohexylmethyl)-3-(4-piperidin-1-ylphenyl)urea
CID 108902937
1-N-(2-methylpropyl)-1-N'-(4-pyrrolidin-1-ylphenyl)cyclopropane-1,1-dicarboxamide
CID 108971320
N'-propan-2-yl-N-(4-pyrrolidin-1-ylphenyl)oxamide
CID 47224104
1-(4-acetylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea
CID 108992265

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(4-pyrrolidin-1-ylphenyl)carbamoylamino]propanoic acid?
The IUPAC name of 2-methyl-3-[(4-pyrrolidin-1-ylphenyl)carbamoylamino]propanoic acid (CID 63179912) is 2-methyl-3-[(4-pyrrolidin-1-ylphenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[(4-pyrrolidin-1-ylphenyl)carbamoylamino]propanoic acid?
The canonical SMILES for 2-methyl-3-[(4-pyrrolidin-1-ylphenyl)carbamoylamino]propanoic acid is CC(CNC(=O)Nc1ccc(N2CCCC2)cc1)C(=O)O.
What is the InChIKey of 2-methyl-3-[(4-pyrrolidin-1-ylphenyl)carbamoylamino]propanoic acid?
The InChIKey is BKGXSPUVEFLNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-11(14(19)20)10-16-15(21)17-12-4-6-13(7-5-12)18-8-2-3-9-18/h4-7,11H,2-3,8-10H2,1H3,(H,19,20)(H2,16,17,21).
What are the key properties of 2-methyl-3-[(4-pyrrolidin-1-ylphenyl)carbamoylamino]propanoic acid?
2-methyl-3-[(4-pyrrolidin-1-ylphenyl)carbamoylamino]propanoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(4-pyrrolidin-1-ylphenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 63179912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).