4-[[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamoylamino]butanoic acid

C15H20ClN3O3 — CID 122009161

IUPAC4-[[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)NC1CCN(c2ccc(Cl)cc2)C1
InChIInChI=1S/C15H20ClN3O3/c16-11-3-5-13(6-4-11)19-9-7-12(10-19)18-15(22)17-8-1-2-14(20)21/h3-6,12H,1-2,7-10H2,(H,20,21)(H2,17,18,22)
InChIKeyAFVVLECNWLXCTR-UHFFFAOYSA-N
MW325.80 g/mol
LogP2.08
Rot. Bonds6

About 4-[[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamoylamino]butanoic acid

4-[[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamoylamino]butanoic acid (PubChem CID 122009161) has the molecular formula C15H20ClN3O3 and a molecular weight of 325.80 g/mol. Its IUPAC name is 4-[[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamoylamino]butanoic acid
PubChem CID122009161
Molecular FormulaC15H20ClN3O3
Molecular Weight325.80 g/mol
Exact Mass325.12
IUPAC Name4-[[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)NC1CCN(c2ccc(Cl)cc2)C1
InChIInChI=1S/C15H20ClN3O3/c16-11-3-5-13(6-4-11)19-9-7-12(10-19)18-15(22)17-8-1-2-14(20)21/h3-6,12H,1-2,7-10H2,(H,20,21)(H2,17,18,22)
InChIKeyAFVVLECNWLXCTR-UHFFFAOYSA-N
XLogP2.08
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[1-(3,4-dichlorophenyl)pyrrolidin-3-yl]carbamoylamino]propanoic acid
CID 122009296
5-oxo-5-[(1-phenylpyrrolidin-3-yl)amino]pentanoic acid
CID 110482682
1-[1-(4-chlorophenyl)pyrrolidin-3-yl]-3-(2-morpholin-4-ylpropyl)urea
CID 136520756
N-[1-(4-chlorophenyl)pyrrolidin-3-yl]-3-ethoxypropanamide
CID 75445488
4-[(1-methylpiperidin-4-yl)carbamoylamino]butanoic acid
CID 61198226
1-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-3-[(3S)-1-methylpiperidin-3-yl]urea
CID 95140290
1-[[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-3-[(3S)-1-methylpiperidin-3-yl]urea
CID 124839812
1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-sulfamoylethyl)urea
CID 124608464
6-[(1-methylpyrrolidin-3-yl)carbamoylamino]hexanoic acid
CID 54950039
1-cyclopropyl-3-[(3S)-1-phenylpyrrolidin-3-yl]urea
CID 95312527
tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate
CID 178166297
N-[1-(4-bromophenyl)pyrrolidin-3-yl]-4-(methylamino)butanamide
CID 119876236

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamoylamino]butanoic acid (CID 122009161) is 4-[[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamoylamino]butanoic acid is O=C(O)CCCNC(=O)NC1CCN(c2ccc(Cl)cc2)C1.
What is the InChIKey of 4-[[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamoylamino]butanoic acid?
The InChIKey is AFVVLECNWLXCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O3/c16-11-3-5-13(6-4-11)19-9-7-12(10-19)18-15(22)17-8-1-2-14(20)21/h3-6,12H,1-2,7-10H2,(H,20,21)(H2,17,18,22).
What are the key properties of 4-[[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamoylamino]butanoic acid?
4-[[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamoylamino]butanoic acid has a molecular weight of 325.80 g/mol, XLogP of 2.08, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122009161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).