2-amino-3-[3-chloro-4-(piperidin-1-ylmethyl)phenyl]propanoic acid

C15H21ClN2O2 — CID 117478260

IUPAC2-amino-3-[3-chloro-4-(piperidin-1-ylmethyl)phenyl]propanoic acid
SMILESNC(Cc1ccc(CN2CCCCC2)c(Cl)c1)C(=O)O
InChIInChI=1S/C15H21ClN2O2/c16-13-8-11(9-14(17)15(19)20)4-5-12(13)10-18-6-2-1-3-7-18/h4-5,8,14H,1-3,6-7,9-10,17H2,(H,19,20)
InChIKeyGNTVPXNODIIJRX-UHFFFAOYSA-N
MW296.80 g/mol
LogP2.28
Rot. Bonds5

About 2-amino-3-[3-chloro-4-(piperidin-1-ylmethyl)phenyl]propanoic acid

2-amino-3-[3-chloro-4-(piperidin-1-ylmethyl)phenyl]propanoic acid (PubChem CID 117478260) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 2-amino-3-[3-chloro-4-(piperidin-1-ylmethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[3-chloro-4-(piperidin-1-ylmethyl)phenyl]propanoic acid
PubChem CID117478260
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name2-amino-3-[3-chloro-4-(piperidin-1-ylmethyl)phenyl]propanoic acid
SMILESNC(Cc1ccc(CN2CCCCC2)c(Cl)c1)C(=O)O
InChIInChI=1S/C15H21ClN2O2/c16-13-8-11(9-14(17)15(19)20)4-5-12(13)10-18-6-2-1-3-7-18/h4-5,8,14H,1-3,6-7,9-10,17H2,(H,19,20)
InChIKeyGNTVPXNODIIJRX-UHFFFAOYSA-N
XLogP2.28
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-amino-3-[3-chloro-4-(piperidin-1-ylmethyl)phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]propan-2-one
CID 117382848
2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoacetic acid
CID 117422866
4-(azepan-1-ylmethyl)-3-chloroaniline
CID 28721850
[3-chloro-4-(hydroxymethyl)phenyl]methanol;[2-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]methanol;cyclopentane
CID 163701313
(2R)-2-amino-3-(3-borono-4-chlorophenyl)propanoic acid
CID 167431310
1-[[4-(aminomethyl)-2-chlorophenyl]methyl]piperidine-4-carboxamide
CID 102662708
3-amino-3-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]propanoic acid
CID 117481323
2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 11053116
(2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 62717943
1-[(2,4-dichlorophenyl)methyl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
CID 43917689
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 43917693
2-amino-3-[3,4-bis(carboxymethyl)phenyl]propanoic acid;hydrochloride
CID 138399318

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3-chloro-4-(piperidin-1-ylmethyl)phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[3-chloro-4-(piperidin-1-ylmethyl)phenyl]propanoic acid (CID 117478260) is 2-amino-3-[3-chloro-4-(piperidin-1-ylmethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[3-chloro-4-(piperidin-1-ylmethyl)phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[3-chloro-4-(piperidin-1-ylmethyl)phenyl]propanoic acid is NC(Cc1ccc(CN2CCCCC2)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-amino-3-[3-chloro-4-(piperidin-1-ylmethyl)phenyl]propanoic acid?
The InChIKey is GNTVPXNODIIJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c16-13-8-11(9-14(17)15(19)20)4-5-12(13)10-18-6-2-1-3-7-18/h4-5,8,14H,1-3,6-7,9-10,17H2,(H,19,20).
What are the key properties of 2-amino-3-[3-chloro-4-(piperidin-1-ylmethyl)phenyl]propanoic acid?
2-amino-3-[3-chloro-4-(piperidin-1-ylmethyl)phenyl]propanoic acid has a molecular weight of 296.80 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3-chloro-4-(piperidin-1-ylmethyl)phenyl]propanoic acid is sourced from PubChem (CID 117478260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).