4-[(1S)-1-(3-chloro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylic acid

C17H23ClN2O4 — CID 166745812

IUPAC4-[(1S)-1-(3-chloro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylic acid
SMILESCOC(=O)c1cc(Cl)c(C)c(N[C@@H](C)C2CCN(C(=O)O)CC2)c1
InChIInChI=1S/C17H23ClN2O4/c1-10-14(18)8-13(16(21)24-3)9-15(10)19-11(2)12-4-6-20(7-5-12)17(22)23/h8-9,11-12,19H,4-7H2,1-3H3,(H,22,23)/t11-/m0/s1
InChIKeyFTIUFMHGTFXHEJ-NSHDSACASA-N
MW354.83 g/mol
LogP3.63
Rot. Bonds4

About 4-[(1S)-1-(3-chloro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylic acid

4-[(1S)-1-(3-chloro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylic acid (PubChem CID 166745812) has the molecular formula C17H23ClN2O4 and a molecular weight of 354.83 g/mol. Its IUPAC name is 4-[(1S)-1-(3-chloro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(1S)-1-(3-chloro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylic acid
PubChem CID166745812
Molecular FormulaC17H23ClN2O4
Molecular Weight354.83 g/mol
Exact Mass354.13
IUPAC Name4-[(1S)-1-(3-chloro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylic acid
SMILESCOC(=O)c1cc(Cl)c(C)c(N[C@@H](C)C2CCN(C(=O)O)CC2)c1
InChIInChI=1S/C17H23ClN2O4/c1-10-14(18)8-13(16(21)24-3)9-15(10)19-11(2)12-4-6-20(7-5-12)17(22)23/h8-9,11-12,19H,4-7H2,1-3H3,(H,22,23)/t11-/m0/s1
InChIKeyFTIUFMHGTFXHEJ-NSHDSACASA-N
XLogP3.63
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(1S)-1-(3-chloro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylic 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

4-[(1S)-1-(3-chloro-2-methoxy-5-methoxycarbonylanilino)ethyl]piperidine-1-carboxylic acid
CID 166745885
tert-butyl 4-[(1S)-1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylate
CID 156761026
(3S,4S)-4-[1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]-3-methylpiperidine-1-carboxylic acid
CID 166745867
tert-butyl 4-[1-[2-chloro-5-methoxycarbonyl-3-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxylate
CID 175360368
methyl 4-chloro-3-(1-cyclohexylethylamino)benzoate
CID 43784631
4-[(1S)-1-[2-chloro-N-hydroxy-5-methoxycarbonyl-3-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxylic acid
CID 166746121
methyl 4-(1-cyclopentylethylamino)-3-methylbenzoate
CID 63445570
4-[5-chloro-3-(1-hydroxyethyl)-2-methoxy-6-methylphenyl]piperidine-1-carboxylic acid
CID 89420612
tert-butyl (3S,4S)-3-ethyl-4-[(1S)-1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylate
CID 156761233
methyl 3-chloro-5-hydroxy-4-methylbenzoate
CID 10241910
methyl 4-chloro-3-[[1-(propan-2-ylcarbamoyl)piperidine-4-carbonyl]amino]benzoate
CID 113008037
4-chloro-3-(1-cyclopropylethylamino)-N-methylbenzamide
CID 43721027

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-(3-chloro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(1S)-1-(3-chloro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylic acid (CID 166745812) is 4-[(1S)-1-(3-chloro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(1S)-1-(3-chloro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(1S)-1-(3-chloro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylic acid is COC(=O)c1cc(Cl)c(C)c(N[C@@H](C)C2CCN(C(=O)O)CC2)c1.
What is the InChIKey of 4-[(1S)-1-(3-chloro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylic acid?
The InChIKey is FTIUFMHGTFXHEJ-NSHDSACASA-N. The full InChI is InChI=1S/C17H23ClN2O4/c1-10-14(18)8-13(16(21)24-3)9-15(10)19-11(2)12-4-6-20(7-5-12)17(22)23/h8-9,11-12,19H,4-7H2,1-3H3,(H,22,23)/t11-/m0/s1.
What are the key properties of 4-[(1S)-1-(3-chloro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylic acid?
4-[(1S)-1-(3-chloro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylic acid has a molecular weight of 354.83 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-(3-chloro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 166745812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).