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

C16H20ClNO3 — CID 107098532

IUPACethyl (3R)-1-(3-chloro-2-methylbenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2cccc(Cl)c2C)C1
InChIInChI=1S/C16H20ClNO3/c1-3-21-16(20)12-6-5-9-18(10-12)15(19)13-7-4-8-14(17)11(13)2/h4,7-8,12H,3,5-6,9-10H2,1-2H3/t12-/m1/s1
InChIKeyMQNLYRDJYJBRFL-GFCCVEGCSA-N
MW309.79 g/mol
LogP3.06
Rot. Bonds3

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

ethyl (3R)-1-(3-chloro-2-methylbenzoyl)piperidine-3-carboxylate (PubChem CID 107098532) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is ethyl (3R)-1-(3-chloro-2-methylbenzoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-(3-chloro-2-methylbenzoyl)piperidine-3-carboxylate
PubChem CID107098532
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Nameethyl (3R)-1-(3-chloro-2-methylbenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2cccc(Cl)c2C)C1
InChIInChI=1S/C16H20ClNO3/c1-3-21-16(20)12-6-5-9-18(10-12)15(19)13-7-4-8-14(17)11(13)2/h4,7-8,12H,3,5-6,9-10H2,1-2H3/t12-/m1/s1
InChIKeyMQNLYRDJYJBRFL-GFCCVEGCSA-N
XLogP3.06
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 ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3R)-1-(2,3-dimethylbenzoyl)piperidine-3-carboxylate
CID 81338799
ethyl (3S)-1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylate
CID 81338377
ethyl (3S)-1-(2-chloro-3-fluorobenzoyl)piperidine-3-carboxylate
CID 81338267
ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate
CID 81345354
ethyl (3S)-1-(2-iodobenzoyl)piperidine-3-carboxylate
CID 1345981
ethyl (3S)-1-(4-chloropyridine-3-carbonyl)piperidine-3-carboxylate
CID 103873858
ethyl (3R)-1-[(3-chloro-2-methylphenyl)carbamoyl]piperidine-3-carboxylate
CID 51944275
ethyl (3R)-1-(3-bromo-2-fluorobenzoyl)piperidine-3-carboxylate
CID 106548126
ethyl (3S)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxylate
CID 103783546
ethyl (3R)-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate
CID 81338642
ethyl (3R)-1-(2-phenylbenzoyl)piperidine-3-carboxylate
CID 39950024
ethyl (3R)-1-(2-chlorofuran-3-carbonyl)piperidine-3-carboxylate
CID 106688676

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-(3-chloro-2-methylbenzoyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-(3-chloro-2-methylbenzoyl)piperidine-3-carboxylate (CID 107098532) is ethyl (3R)-1-(3-chloro-2-methylbenzoyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-(3-chloro-2-methylbenzoyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-(3-chloro-2-methylbenzoyl)piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)c2cccc(Cl)c2C)C1.
What is the InChIKey of ethyl (3R)-1-(3-chloro-2-methylbenzoyl)piperidine-3-carboxylate?
The InChIKey is MQNLYRDJYJBRFL-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-3-21-16(20)12-6-5-9-18(10-12)15(19)13-7-4-8-14(17)11(13)2/h4,7-8,12H,3,5-6,9-10H2,1-2H3/t12-/m1/s1.
What are the key properties of ethyl (3R)-1-(3-chloro-2-methylbenzoyl)piperidine-3-carboxylate?
ethyl (3R)-1-(3-chloro-2-methylbenzoyl)piperidine-3-carboxylate has a molecular weight of 309.79 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-(3-chloro-2-methylbenzoyl)piperidine-3-carboxylate is sourced from PubChem (CID 107098532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).