ethyl (3S)-1-[3-(2-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate

C17H23ClN2O3 — CID 771185

IUPACethyl (3S)-1-[3-(2-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(CCC(=O)Nc2ccccc2Cl)C1
InChIInChI=1S/C17H23ClN2O3/c1-2-23-17(22)13-6-5-10-20(12-13)11-9-16(21)19-15-8-4-3-7-14(15)18/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,19,21)/t13-/m0/s1
InChIKeyTUKIUTGWWSDEKX-ZDUSSCGKSA-N
MW338.83 g/mol
LogP2.94
Rot. Bonds6

About ethyl (3S)-1-[3-(2-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate

ethyl (3S)-1-[3-(2-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate (PubChem CID 771185) has the molecular formula C17H23ClN2O3 and a molecular weight of 338.83 g/mol. Its IUPAC name is ethyl (3S)-1-[3-(2-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[3-(2-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate
PubChem CID771185
Molecular FormulaC17H23ClN2O3
Molecular Weight338.83 g/mol
Exact Mass338.14
IUPAC Nameethyl (3S)-1-[3-(2-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(CCC(=O)Nc2ccccc2Cl)C1
InChIInChI=1S/C17H23ClN2O3/c1-2-23-17(22)13-6-5-10-20(12-13)11-9-16(21)19-15-8-4-3-7-14(15)18/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,19,21)/t13-/m0/s1
InChIKeyTUKIUTGWWSDEKX-ZDUSSCGKSA-N
XLogP2.94
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.83
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[3-(2-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate
CID 2902079
ethyl 1-[2-(2-chloroanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 51170832
ethyl 1-[3-(2-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;oxalic acid
CID 171154477
ethyl (3R)-1-[3-(4-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate
CID 740099
N-(2-chlorophenyl)-3-(3-methylpiperidin-1-yl)propanamide
CID 3145302
ethyl (3S)-1-[3-(3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate
CID 739964
ethyl (3S)-1-[2-oxo-2-(2-propan-2-ylanilino)ethyl]piperidine-3-carboxylate
CID 8532875
N-(2-chlorophenyl)-3-pyrrolidin-1-ylpropanamide;oxalic acid
CID 171154554
ethyl (3R)-1-[2-(2-bromoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8533058
ethyl (3R)-1-[2-(2-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8533163
ethyl 1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidine-3-carboxylate;oxalic acid
CID 171154487
ethyl 1-[3-oxo-3-(4-sulfamoylanilino)propyl]piperidine-3-carboxylate
CID 24588712

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[3-(2-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[3-(2-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate (CID 771185) is ethyl (3S)-1-[3-(2-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[3-(2-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[3-(2-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(CCC(=O)Nc2ccccc2Cl)C1.
What is the InChIKey of ethyl (3S)-1-[3-(2-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate?
The InChIKey is TUKIUTGWWSDEKX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23ClN2O3/c1-2-23-17(22)13-6-5-10-20(12-13)11-9-16(21)19-15-8-4-3-7-14(15)18/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,19,21)/t13-/m0/s1.
What are the key properties of ethyl (3S)-1-[3-(2-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate?
ethyl (3S)-1-[3-(2-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate has a molecular weight of 338.83 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[3-(2-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate is sourced from PubChem (CID 771185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).