methyl (3S)-1-(4-chloro-3-methylbenzoyl)piperidine-3-carboxylate

C15H18ClNO3 — CID 103760234

IUPACmethyl (3S)-1-(4-chloro-3-methylbenzoyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)c(C)c2)C1
InChIInChI=1S/C15H18ClNO3/c1-10-8-11(5-6-13(10)16)14(18)17-7-3-4-12(9-17)15(19)20-2/h5-6,8,12H,3-4,7,9H2,1-2H3/t12-/m0/s1
InChIKeyACWLFCKLWOEZBQ-LBPRGKRZSA-N
MW295.77 g/mol
LogP2.67
Rot. Bonds2

About methyl (3S)-1-(4-chloro-3-methylbenzoyl)piperidine-3-carboxylate

methyl (3S)-1-(4-chloro-3-methylbenzoyl)piperidine-3-carboxylate (PubChem CID 103760234) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is methyl (3S)-1-(4-chloro-3-methylbenzoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-(4-chloro-3-methylbenzoyl)piperidine-3-carboxylate
PubChem CID103760234
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Namemethyl (3S)-1-(4-chloro-3-methylbenzoyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)c(C)c2)C1
InChIInChI=1S/C15H18ClNO3/c1-10-8-11(5-6-13(10)16)14(18)17-7-3-4-12(9-17)15(19)20-2/h5-6,8,12H,3-4,7,9H2,1-2H3/t12-/m0/s1
InChIKeyACWLFCKLWOEZBQ-LBPRGKRZSA-N
XLogP2.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(3,4-dimethylbenzoyl)piperidine-3-carboxylate
CID 56593212
methyl (3S)-1-(3-bromo-4-methylbenzoyl)piperidine-3-carboxylate
CID 79458802
methyl 1-(3-amino-4-methylbenzoyl)piperidine-3-carboxylate
CID 110488213
methyl 1-(3,4-dichlorobenzoyl)pyrrolidine-3-carboxylate
CID 84581364
methyl (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylate
CID 78919310
methyl (3S)-1-(3,4-difluorobenzoyl)piperidine-3-carboxylate
CID 78919478
methyl 1-(3,4-difluorobenzoyl)piperidine-3-carboxylate
CID 78919125
methyl 1-(3-hydroxybenzoyl)piperidine-3-carboxylate
CID 110465861
ethyl (3S)-1-(4-chloro-3-fluorobenzoyl)piperidine-3-carboxylate
CID 103876654
methyl 1-(4-hydroxy-2-methylbenzoyl)piperidine-3-carboxylate
CID 103865413
methyl (3S)-1-(2,4-dichlorobenzoyl)piperidine-3-carboxylate
CID 78919345
[3-(aminomethyl)piperidin-1-yl]-(4-chloro-3-methylphenyl)methanone
CID 112701234

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-(4-chloro-3-methylbenzoyl)piperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-(4-chloro-3-methylbenzoyl)piperidine-3-carboxylate (CID 103760234) is methyl (3S)-1-(4-chloro-3-methylbenzoyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-(4-chloro-3-methylbenzoyl)piperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-(4-chloro-3-methylbenzoyl)piperidine-3-carboxylate is COC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)c(C)c2)C1.
What is the InChIKey of methyl (3S)-1-(4-chloro-3-methylbenzoyl)piperidine-3-carboxylate?
The InChIKey is ACWLFCKLWOEZBQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18ClNO3/c1-10-8-11(5-6-13(10)16)14(18)17-7-3-4-12(9-17)15(19)20-2/h5-6,8,12H,3-4,7,9H2,1-2H3/t12-/m0/s1.
What are the key properties of methyl (3S)-1-(4-chloro-3-methylbenzoyl)piperidine-3-carboxylate?
methyl (3S)-1-(4-chloro-3-methylbenzoyl)piperidine-3-carboxylate has a molecular weight of 295.77 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-(4-chloro-3-methylbenzoyl)piperidine-3-carboxylate is sourced from PubChem (CID 103760234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).