ethyl 3-amino-5-chloro-4-[(2S)-2-methylpiperidin-1-yl]benzoate

C15H21ClN2O2 — CID 95362359

IUPACethyl 3-amino-5-chloro-4-[(2S)-2-methylpiperidin-1-yl]benzoate
SMILESCCOC(=O)c1cc(N)c(N2CCCC[C@@H]2C)c(Cl)c1
InChIInChI=1S/C15H21ClN2O2/c1-3-20-15(19)11-8-12(16)14(13(17)9-11)18-7-5-4-6-10(18)2/h8-10H,3-7,17H2,1-2H3/t10-/m0/s1
InChIKeyVDALPEXFIUAWRW-JTQLQIEISA-N
MW296.80 g/mol
LogP3.48
Rot. Bonds3

About ethyl 3-amino-5-chloro-4-[(2S)-2-methylpiperidin-1-yl]benzoate

ethyl 3-amino-5-chloro-4-[(2S)-2-methylpiperidin-1-yl]benzoate (PubChem CID 95362359) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is ethyl 3-amino-5-chloro-4-[(2S)-2-methylpiperidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-amino-5-chloro-4-[(2S)-2-methylpiperidin-1-yl]benzoate
PubChem CID95362359
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Nameethyl 3-amino-5-chloro-4-[(2S)-2-methylpiperidin-1-yl]benzoate
SMILESCCOC(=O)c1cc(N)c(N2CCCC[C@@H]2C)c(Cl)c1
InChIInChI=1S/C15H21ClN2O2/c1-3-20-15(19)11-8-12(16)14(13(17)9-11)18-7-5-4-6-10(18)2/h8-10H,3-7,17H2,1-2H3/t10-/m0/s1
InChIKeyVDALPEXFIUAWRW-JTQLQIEISA-N
XLogP3.48
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-chloro-4-[(2R)-2-methylpiperidin-1-yl]benzoic acid
CID 95362363
5-amino-3-chloro-2-(2-methylpiperidin-1-yl)benzamide
CID 107192408
ethyl 3-amino-4-[(2R)-2-ethylpiperidin-1-yl]benzoate
CID 86319026
propan-2-yl 3-chloro-4-(2-methylpiperidin-1-yl)-5-nitrobenzoate
CID 56773008
3-chloro-4-[(2R)-2-methylpiperidin-1-yl]-5-nitrobenzohydrazide
CID 100803025
3-chloro-5-methoxy-4-[(2S)-2-methylpiperidin-1-yl]aniline
CID 94671621
ethyl 3,4,5-trichlorobenzoate
CID 14692896
3-bromo-5-chloro-2-[(2S)-2-methylpiperidin-1-yl]aniline
CID 94068311
5-chloro-6-(2-methylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 43187330
ethyl 2-amino-3-(2-methylpyrrolidin-1-yl)benzoate
CID 115544087
N-[2-amino-4-methyl-5-[(2S)-2-methylpiperidin-1-yl]phenyl]-3,4-dichlorobenzamide
CID 100805509
ethyl 5-amino-3-chloro-2-(4-methylazepan-1-yl)benzoate
CID 107195883

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-chloro-4-[(2S)-2-methylpiperidin-1-yl]benzoate?
The IUPAC name of ethyl 3-amino-5-chloro-4-[(2S)-2-methylpiperidin-1-yl]benzoate (CID 95362359) is ethyl 3-amino-5-chloro-4-[(2S)-2-methylpiperidin-1-yl]benzoate.
What is the SMILES notation for ethyl 3-amino-5-chloro-4-[(2S)-2-methylpiperidin-1-yl]benzoate?
The canonical SMILES for ethyl 3-amino-5-chloro-4-[(2S)-2-methylpiperidin-1-yl]benzoate is CCOC(=O)c1cc(N)c(N2CCCC[C@@H]2C)c(Cl)c1.
What is the InChIKey of ethyl 3-amino-5-chloro-4-[(2S)-2-methylpiperidin-1-yl]benzoate?
The InChIKey is VDALPEXFIUAWRW-JTQLQIEISA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-3-20-15(19)11-8-12(16)14(13(17)9-11)18-7-5-4-6-10(18)2/h8-10H,3-7,17H2,1-2H3/t10-/m0/s1.
What are the key properties of ethyl 3-amino-5-chloro-4-[(2S)-2-methylpiperidin-1-yl]benzoate?
ethyl 3-amino-5-chloro-4-[(2S)-2-methylpiperidin-1-yl]benzoate has a molecular weight of 296.80 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-chloro-4-[(2S)-2-methylpiperidin-1-yl]benzoate is sourced from PubChem (CID 95362359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).