(2S)-4-(3-chloro-2-methylanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate

C16H21ClN2O3 — CID 7591694

IUPAC(2S)-4-(3-chloro-2-methylanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate
SMILESCc1c(Cl)cccc1NC(=O)C[C@@H](C(=O)[O-])[NH+]1CCCCC1
InChIInChI=1S/C16H21ClN2O3/c1-11-12(17)6-5-7-13(11)18-15(20)10-14(16(21)22)19-8-3-2-4-9-19/h5-7,14H,2-4,8-10H2,1H3,(H,18,20)(H,21,22)/t14-/m0/s1
InChIKeyZLKXPVIESQIDQH-AWEZNQCLSA-N
MW324.81 g/mol
LogP0.16
Rot. Bonds5

About (2S)-4-(3-chloro-2-methylanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate

(2S)-4-(3-chloro-2-methylanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate (PubChem CID 7591694) has the molecular formula C16H21ClN2O3 and a molecular weight of 324.81 g/mol. Its IUPAC name is (2S)-4-(3-chloro-2-methylanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate.

Molecular Properties

Compound Name(2S)-4-(3-chloro-2-methylanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate
PubChem CID7591694
Molecular FormulaC16H21ClN2O3
Molecular Weight324.81 g/mol
Exact Mass324.12
IUPAC Name(2S)-4-(3-chloro-2-methylanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate
SMILESCc1c(Cl)cccc1NC(=O)C[C@@H](C(=O)[O-])[NH+]1CCCCC1
InChIInChI=1S/C16H21ClN2O3/c1-11-12(17)6-5-7-13(11)18-15(20)10-14(16(21)22)19-8-3-2-4-9-19/h5-7,14H,2-4,8-10H2,1H3,(H,18,20)(H,21,22)/t14-/m0/s1
InChIKeyZLKXPVIESQIDQH-AWEZNQCLSA-N
XLogP0.16
TPSA73.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-4-(3-chloro-2-methylanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate 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

(2S)-4-(naphthalen-1-ylamino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate
CID 7157999
(2S)-4-(2,3-dimethylanilino)-2-morpholin-4-ium-4-yl-4-oxobutanoate
CID 7157995
(2R)-2-(azocan-1-ium-1-yl)-N-(3-chloro-2-methylphenyl)propanamide
CID 9460387
(2S)-4-(2-methylanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate
CID 7421948
(2S)-4-(3-chloro-2-methylanilino)-4-oxo-2-[(2S)-oxolan-2-yl]butanoate
CID 6941171
N-(3-chloro-2-methylphenyl)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9435108
N-(3-chloro-2-methylphenyl)-2-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]acetamide
CID 7165141
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
4-(4-methoxyanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate
CID 5143003
N-(3-chloro-2-methylphenyl)-3-methoxybutanamide
CID 47091350
N-(3-chloro-2-methylphenyl)-2-morpholin-4-ium-4-ylacetamide
CID 6993865
N-(3-chloro-2-methylphenyl)-3-(ethylamino)butanamide
CID 60663281

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3-chloro-2-methylanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate?
The IUPAC name of (2S)-4-(3-chloro-2-methylanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate (CID 7591694) is (2S)-4-(3-chloro-2-methylanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate.
What is the SMILES notation for (2S)-4-(3-chloro-2-methylanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate?
The canonical SMILES for (2S)-4-(3-chloro-2-methylanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate is Cc1c(Cl)cccc1NC(=O)C[C@@H](C(=O)[O-])[NH+]1CCCCC1.
What is the InChIKey of (2S)-4-(3-chloro-2-methylanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate?
The InChIKey is ZLKXPVIESQIDQH-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21ClN2O3/c1-11-12(17)6-5-7-13(11)18-15(20)10-14(16(21)22)19-8-3-2-4-9-19/h5-7,14H,2-4,8-10H2,1H3,(H,18,20)(H,21,22)/t14-/m0/s1.
What are the key properties of (2S)-4-(3-chloro-2-methylanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate?
(2S)-4-(3-chloro-2-methylanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate has a molecular weight of 324.81 g/mol, XLogP of 0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(3-chloro-2-methylanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate is sourced from PubChem (CID 7591694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).