ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate

C16H21NO3 — CID 81345354

IUPACethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2ccccc2C)C1
InChIInChI=1S/C16H21NO3/c1-3-20-16(19)13-8-6-10-17(11-13)15(18)14-9-5-4-7-12(14)2/h4-5,7,9,13H,3,6,8,10-11H2,1-2H3/t13-/m0/s1
InChIKeyBUKJERWLJYNKEX-ZDUSSCGKSA-N
MW275.35 g/mol
LogP2.41
Rot. Bonds3

About ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate

ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate (PubChem CID 81345354) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate
PubChem CID81345354
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nameethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2ccccc2C)C1
InChIInChI=1S/C16H21NO3/c1-3-20-16(19)13-8-6-10-17(11-13)15(18)14-9-5-4-7-12(14)2/h4-5,7,9,13H,3,6,8,10-11H2,1-2H3/t13-/m0/s1
InChIKeyBUKJERWLJYNKEX-ZDUSSCGKSA-N
XLogP2.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.41
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-(2-iodobenzoyl)piperidine-3-carboxylate
CID 1345981
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 1-[2-(methylamino)benzoyl]piperidine-3-carboxylate
CID 61377643
ethyl (3R)-1-(2,4-dimethylbenzoyl)piperidine-3-carboxylate
CID 81338523
ethyl (3R)-1-(3-chloro-2-methylbenzoyl)piperidine-3-carboxylate
CID 107098532
ethyl 1-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperidine-3-carboxylate
CID 55526839
ethyl (3S)-1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylate
CID 81338377
ethyl 1-[2-(1,3-dioxoisoindol-2-yl)benzoyl]piperidine-3-carboxylate
CID 168518356
ethyl 1-[2-(methanesulfonamido)benzoyl]piperidine-3-carboxylate
CID 51163973

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate (CID 81345354) is ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)c2ccccc2C)C1.
What is the InChIKey of ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate?
The InChIKey is BUKJERWLJYNKEX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21NO3/c1-3-20-16(19)13-8-6-10-17(11-13)15(18)14-9-5-4-7-12(14)2/h4-5,7,9,13H,3,6,8,10-11H2,1-2H3/t13-/m0/s1.
What are the key properties of ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate?
ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate is sourced from PubChem (CID 81345354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).