ethyl (3R)-1-[3-(4-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate

C17H23ClN2O3 — CID 740099

IUPACethyl (3R)-1-[3-(4-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CCC(=O)Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C17H23ClN2O3/c1-2-23-17(22)13-4-3-10-20(12-13)11-9-16(21)19-15-7-5-14(18)6-8-15/h5-8,13H,2-4,9-12H2,1H3,(H,19,21)/t13-/m1/s1
InChIKeyWNESZXKWXXPKIR-CYBMUJFWSA-N
MW338.83 g/mol
LogP2.94
Rot. Bonds6

About ethyl (3R)-1-[3-(4-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate

ethyl (3R)-1-[3-(4-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate (PubChem CID 740099) has the molecular formula C17H23ClN2O3 and a molecular weight of 338.83 g/mol. Its IUPAC name is ethyl (3R)-1-[3-(4-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[3-(4-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate
PubChem CID740099
Molecular FormulaC17H23ClN2O3
Molecular Weight338.83 g/mol
Exact Mass338.14
IUPAC Nameethyl (3R)-1-[3-(4-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CCC(=O)Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C17H23ClN2O3/c1-2-23-17(22)13-4-3-10-20(12-13)11-9-16(21)19-15-7-5-14(18)6-8-15/h5-8,13H,2-4,9-12H2,1H3,(H,19,21)/t13-/m1/s1
InChIKeyWNESZXKWXXPKIR-CYBMUJFWSA-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-(4-chloroanilino)-3-oxopropyl]piperidine-4-carboxylate
CID 740109
ethyl 1-[3-oxo-3-(4-sulfamoylanilino)propyl]piperidine-3-carboxylate
CID 24588712
ethyl 1-[3-(2-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate
CID 2902079
ethyl (3S)-1-[3-(2-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate
CID 771185
ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate
CID 2902209
ethyl (3S)-1-[3-(3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate
CID 739964
ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate chloride
CID 53351778
ethyl 1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidine-3-carboxylate;oxalic acid
CID 171154487
ethyl 1-[(4-chlorophenyl)methyl]piperidine-3-carboxylate
CID 2838484
ethyl 1-[3-(2-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;oxalic acid
CID 171154477
ethyl 1-[5-(4-chlorophenyl)-3-oxopent-4-enyl]piperidine-3-carboxylate;hydrochloride
CID 69247827
N-(4-chlorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]propanamide
CID 111750178

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[3-(4-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[3-(4-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate (CID 740099) is ethyl (3R)-1-[3-(4-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[3-(4-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[3-(4-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(CCC(=O)Nc2ccc(Cl)cc2)C1.
What is the InChIKey of ethyl (3R)-1-[3-(4-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate?
The InChIKey is WNESZXKWXXPKIR-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H23ClN2O3/c1-2-23-17(22)13-4-3-10-20(12-13)11-9-16(21)19-15-7-5-14(18)6-8-15/h5-8,13H,2-4,9-12H2,1H3,(H,19,21)/t13-/m1/s1.
What are the key properties of ethyl (3R)-1-[3-(4-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate?
ethyl (3R)-1-[3-(4-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 (3R)-1-[3-(4-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate is sourced from PubChem (CID 740099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).