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

C15H19NO3 — CID 78919310

IUPACmethyl (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(C(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C15H19NO3/c1-11-5-7-12(8-6-11)14(17)16-9-3-4-13(10-16)15(18)19-2/h5-8,13H,3-4,9-10H2,1-2H3/t13-/m0/s1
InChIKeyVNVHFMMXBHROCC-ZDUSSCGKSA-N
MW261.32 g/mol
LogP2.02
Rot. Bonds2

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

methyl (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylate (PubChem CID 78919310) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is methyl (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylate
PubChem CID78919310
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Namemethyl (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(C(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C15H19NO3/c1-11-5-7-12(8-6-11)14(17)16-9-3-4-13(10-16)15(18)19-2/h5-8,13H,3-4,9-10H2,1-2H3/t13-/m0/s1
InChIKeyVNVHFMMXBHROCC-ZDUSSCGKSA-N
XLogP2.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 47027047
methyl 1-(3,4-dimethylbenzoyl)piperidine-3-carboxylate
CID 56593212
methyl (3S)-1-(4-cyanobenzoyl)piperidine-3-carboxylate
CID 78919442
(3S)-1-(4-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257342
methyl (3S)-1-(4-chloro-3-methylbenzoyl)piperidine-3-carboxylate
CID 103760234
methyl (3S)-1-(3-bromo-4-methylbenzoyl)piperidine-3-carboxylate
CID 79458802
methyl 1-(3-amino-4-methylbenzoyl)piperidine-3-carboxylate
CID 110488213
(3S)-1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119136477
methyl 1-(3,4-difluorobenzoyl)piperidine-3-carboxylate
CID 78919125
methyl (3S)-1-(3,4-difluorobenzoyl)piperidine-3-carboxylate
CID 78919478
methyl (3S)-1-(furan-3-carbonyl)piperidine-3-carboxylate
CID 78919632
[4-(methylamino)piperidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride
CID 119563251

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylate (CID 78919310) is methyl (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylate is COC(=O)[C@H]1CCCN(C(=O)c2ccc(C)cc2)C1.
What is the InChIKey of methyl (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylate?
The InChIKey is VNVHFMMXBHROCC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19NO3/c1-11-5-7-12(8-6-11)14(17)16-9-3-4-13(10-16)15(18)19-2/h5-8,13H,3-4,9-10H2,1-2H3/t13-/m0/s1.
What are the key properties of methyl (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylate?
methyl (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylate has a molecular weight of 261.32 g/mol, XLogP of 2.02, 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-methylbenzoyl)piperidine-3-carboxylate is sourced from PubChem (CID 78919310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).