ethyl 1-(3-chloro-5-methylbenzoyl)piperidine-2-carboxylate

C16H20ClNO3 — CID 80997012

IUPACethyl 1-(3-chloro-5-methylbenzoyl)piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)c1cc(C)cc(Cl)c1
InChIInChI=1S/C16H20ClNO3/c1-3-21-16(20)14-6-4-5-7-18(14)15(19)12-8-11(2)9-13(17)10-12/h8-10,14H,3-7H2,1-2H3
InChIKeyORUPPQOJKFUPBA-UHFFFAOYSA-N
MW309.79 g/mol
LogP3.21
Rot. Bonds3

About ethyl 1-(3-chloro-5-methylbenzoyl)piperidine-2-carboxylate

ethyl 1-(3-chloro-5-methylbenzoyl)piperidine-2-carboxylate (PubChem CID 80997012) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is ethyl 1-(3-chloro-5-methylbenzoyl)piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-chloro-5-methylbenzoyl)piperidine-2-carboxylate
PubChem CID80997012
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Nameethyl 1-(3-chloro-5-methylbenzoyl)piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)c1cc(C)cc(Cl)c1
InChIInChI=1S/C16H20ClNO3/c1-3-21-16(20)14-6-4-5-7-18(14)15(19)12-8-11(2)9-13(17)10-12/h8-10,14H,3-7H2,1-2H3
InChIKeyORUPPQOJKFUPBA-UHFFFAOYSA-N
XLogP3.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(3-chloro-5-methylbenzoyl)piperidine-2-carboxylate
CID 80975441
ethyl 1-(5-methylpyridine-3-carbonyl)piperidine-2-carboxylate
CID 79035754
(3-chloro-5-methylphenyl)-(2-ethylpiperidin-1-yl)methanone
CID 71025506
methyl (2R)-1-(3,5-dichlorobenzoyl)piperidine-2-carboxylate
CID 79833341
ethyl 1-(4-aminobenzoyl)piperidine-2-carboxylate
CID 43648283
ethyl 1-(4-chloro-2-hydroxybenzoyl)piperidine-2-carboxylate
CID 43648357
ethyl 1-(4-chloro-2-fluorobenzoyl)piperidine-2-carboxylate
CID 75925808
[2-(chloromethyl)azepan-1-yl]-(3-chloro-5-methylphenyl)methanone
CID 116639152
(3-chloro-5-methylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116635898
methyl (2S)-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxylate
CID 2337414
ethyl (2S)-1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylate
CID 26326730
ethyl 1-(3-hydroxy-4-iodobenzoyl)piperidine-2-carboxylate
CID 104627941

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-chloro-5-methylbenzoyl)piperidine-2-carboxylate?
The IUPAC name of ethyl 1-(3-chloro-5-methylbenzoyl)piperidine-2-carboxylate (CID 80997012) is ethyl 1-(3-chloro-5-methylbenzoyl)piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(3-chloro-5-methylbenzoyl)piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-(3-chloro-5-methylbenzoyl)piperidine-2-carboxylate is CCOC(=O)C1CCCCN1C(=O)c1cc(C)cc(Cl)c1.
What is the InChIKey of ethyl 1-(3-chloro-5-methylbenzoyl)piperidine-2-carboxylate?
The InChIKey is ORUPPQOJKFUPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-3-21-16(20)14-6-4-5-7-18(14)15(19)12-8-11(2)9-13(17)10-12/h8-10,14H,3-7H2,1-2H3.
What are the key properties of ethyl 1-(3-chloro-5-methylbenzoyl)piperidine-2-carboxylate?
ethyl 1-(3-chloro-5-methylbenzoyl)piperidine-2-carboxylate has a molecular weight of 309.79 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-chloro-5-methylbenzoyl)piperidine-2-carboxylate is sourced from PubChem (CID 80997012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).