ethyl 1-(3-acetyl-5-chlorophenyl)piperidine-3-carboxylate

C16H20ClNO3 — CID 110453041

IUPACethyl 1-(3-acetyl-5-chlorophenyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2cc(Cl)cc(C(C)=O)c2)C1
InChIInChI=1S/C16H20ClNO3/c1-3-21-16(20)12-5-4-6-18(10-12)15-8-13(11(2)19)7-14(17)9-15/h7-9,12H,3-6,10H2,1-2H3
InChIKeyLKMOOZQYMHLASE-UHFFFAOYSA-N
MW309.79 g/mol
LogP3.32
Rot. Bonds4

About ethyl 1-(3-acetyl-5-chlorophenyl)piperidine-3-carboxylate

ethyl 1-(3-acetyl-5-chlorophenyl)piperidine-3-carboxylate (PubChem CID 110453041) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is ethyl 1-(3-acetyl-5-chlorophenyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-acetyl-5-chlorophenyl)piperidine-3-carboxylate
PubChem CID110453041
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Nameethyl 1-(3-acetyl-5-chlorophenyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2cc(Cl)cc(C(C)=O)c2)C1
InChIInChI=1S/C16H20ClNO3/c1-3-21-16(20)12-5-4-6-18(10-12)15-8-13(11(2)19)7-14(17)9-15/h7-9,12H,3-6,10H2,1-2H3
InChIKeyLKMOOZQYMHLASE-UHFFFAOYSA-N
XLogP3.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(4-acetylphenyl)piperidine-3-carboxylate
CID 43176930
ethyl 1-(3,5-dichlorobenzoyl)piperidine-3-carboxylate
CID 43404461
ethyl (3S)-1-(5-ethyl-3-pyridinyl)piperidine-3-carboxylate
CID 169213809
ethyl 1-(3,4,5-trichlorophenyl)pyrrolidine-3-carboxylate
CID 67937102
ethyl 1-(6-amino-5-methyl-3-pyridinyl)piperidine-3-carboxylate
CID 83970370
ethyl 1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxylate
CID 91654996
ethyl 1-(4-methoxyphenyl)piperidine-3-carboxylate
CID 82537675
ethyl 1-(2-methyl-4-pyridinyl)piperidine-3-carboxylate
CID 113482815
ethyl (3S)-1-[4-amino-3-(trifluoromethyl)phenyl]piperidine-3-carboxylate
CID 59410086
ethyl (3R)-1-(6-chloro-1,3-benzothiazol-2-yl)piperidine-3-carboxylate
CID 67454156
ethyl 1-(3-fluoro-4-methoxyphenyl)piperidine-3-carboxylate
CID 82537653
ethyl 1-(2,3,4-trifluorophenyl)piperidine-3-carboxylate
CID 82537647

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-acetyl-5-chlorophenyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(3-acetyl-5-chlorophenyl)piperidine-3-carboxylate (CID 110453041) is ethyl 1-(3-acetyl-5-chlorophenyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-acetyl-5-chlorophenyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(3-acetyl-5-chlorophenyl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2cc(Cl)cc(C(C)=O)c2)C1.
What is the InChIKey of ethyl 1-(3-acetyl-5-chlorophenyl)piperidine-3-carboxylate?
The InChIKey is LKMOOZQYMHLASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-3-21-16(20)12-5-4-6-18(10-12)15-8-13(11(2)19)7-14(17)9-15/h7-9,12H,3-6,10H2,1-2H3.
What are the key properties of ethyl 1-(3-acetyl-5-chlorophenyl)piperidine-3-carboxylate?
ethyl 1-(3-acetyl-5-chlorophenyl)piperidine-3-carboxylate has a molecular weight of 309.79 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-acetyl-5-chlorophenyl)piperidine-3-carboxylate is sourced from PubChem (CID 110453041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).