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

C17H23ClN2O5 — CID 166745885

IUPAC4-[(1S)-1-(3-chloro-2-methoxy-5-methoxycarbonylanilino)ethyl]piperidine-1-carboxylic acid
SMILESCOC(=O)c1cc(Cl)c(OC)c(N[C@@H](C)C2CCN(C(=O)O)CC2)c1
InChIInChI=1S/C17H23ClN2O5/c1-10(11-4-6-20(7-5-11)17(22)23)19-14-9-12(16(21)25-3)8-13(18)15(14)24-2/h8-11,19H,4-7H2,1-3H3,(H,22,23)/t10-/m0/s1
InChIKeyPANAAKNXWROHQW-JTQLQIEISA-N
MW370.83 g/mol
LogP3.33
Rot. Bonds5

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

4-[(1S)-1-(3-chloro-2-methoxy-5-methoxycarbonylanilino)ethyl]piperidine-1-carboxylic acid (PubChem CID 166745885) has the molecular formula C17H23ClN2O5 and a molecular weight of 370.83 g/mol. Its IUPAC name is 4-[(1S)-1-(3-chloro-2-methoxy-5-methoxycarbonylanilino)ethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(1S)-1-(3-chloro-2-methoxy-5-methoxycarbonylanilino)ethyl]piperidine-1-carboxylic acid
PubChem CID166745885
Molecular FormulaC17H23ClN2O5
Molecular Weight370.83 g/mol
Exact Mass370.13
IUPAC Name4-[(1S)-1-(3-chloro-2-methoxy-5-methoxycarbonylanilino)ethyl]piperidine-1-carboxylic acid
SMILESCOC(=O)c1cc(Cl)c(OC)c(N[C@@H](C)C2CCN(C(=O)O)CC2)c1
InChIInChI=1S/C17H23ClN2O5/c1-10(11-4-6-20(7-5-11)17(22)23)19-14-9-12(16(21)25-3)8-13(18)15(14)24-2/h8-11,19H,4-7H2,1-3H3,(H,22,23)/t10-/m0/s1
InChIKeyPANAAKNXWROHQW-JTQLQIEISA-N
XLogP3.33
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.83
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(1S)-1-(3-chloro-2-methoxy-5-methoxycarbonylanilino)ethyl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

4-[(1S)-1-(3-chloro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylic acid
CID 166745812
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
3,5-dichloro-N-(1-cyclopropylethyl)-4-methoxybenzamide
CID 134040755
4-[(1S)-1-[2-chloro-N-hydroxy-5-methoxycarbonyl-3-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxylic acid
CID 166746121
4-[5-chloro-3-(1-hydroxyethyl)-2-methoxy-6-methylphenyl]piperidine-1-carboxylic acid
CID 89420612
3-fluoro-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylamino]-4-(trifluoromethoxy)benzoic acid
CID 166745598
methyl 1-(3,5-dichloro-4-methoxybenzoyl)piperidine-4-carboxylate
CID 51219311
methyl 4-(1-cyclopentylethylamino)-3-methylbenzoate
CID 63445570
lithium;3,5-dichloro-4-cyclopentyloxybenzoic acid;methyl 3,5-dichloro-4-cyclopentyloxybenzoate;hydroxide
CID 158093078
1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 63030947
methyl 4-chloro-3-[[1-(propan-2-ylcarbamoyl)piperidine-4-carbonyl]amino]benzoate
CID 113008037

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-(3-chloro-2-methoxy-5-methoxycarbonylanilino)ethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(1S)-1-(3-chloro-2-methoxy-5-methoxycarbonylanilino)ethyl]piperidine-1-carboxylic acid (CID 166745885) is 4-[(1S)-1-(3-chloro-2-methoxy-5-methoxycarbonylanilino)ethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(1S)-1-(3-chloro-2-methoxy-5-methoxycarbonylanilino)ethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(1S)-1-(3-chloro-2-methoxy-5-methoxycarbonylanilino)ethyl]piperidine-1-carboxylic acid is COC(=O)c1cc(Cl)c(OC)c(N[C@@H](C)C2CCN(C(=O)O)CC2)c1.
What is the InChIKey of 4-[(1S)-1-(3-chloro-2-methoxy-5-methoxycarbonylanilino)ethyl]piperidine-1-carboxylic acid?
The InChIKey is PANAAKNXWROHQW-JTQLQIEISA-N. The full InChI is InChI=1S/C17H23ClN2O5/c1-10(11-4-6-20(7-5-11)17(22)23)19-14-9-12(16(21)25-3)8-13(18)15(14)24-2/h8-11,19H,4-7H2,1-3H3,(H,22,23)/t10-/m0/s1.
What are the key properties of 4-[(1S)-1-(3-chloro-2-methoxy-5-methoxycarbonylanilino)ethyl]piperidine-1-carboxylic acid?
4-[(1S)-1-(3-chloro-2-methoxy-5-methoxycarbonylanilino)ethyl]piperidine-1-carboxylic acid has a molecular weight of 370.83 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-(3-chloro-2-methoxy-5-methoxycarbonylanilino)ethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 166745885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).