methyl (3S)-1-(3-bromo-5-methylbenzoyl)piperidine-3-carboxylate

C15H18BrNO3 — CID 104853374

IUPACmethyl (3S)-1-(3-bromo-5-methylbenzoyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(C(=O)c2cc(C)cc(Br)c2)C1
InChIInChI=1S/C15H18BrNO3/c1-10-6-12(8-13(16)7-10)14(18)17-5-3-4-11(9-17)15(19)20-2/h6-8,11H,3-5,9H2,1-2H3/t11-/m0/s1
InChIKeyHEZMFUXAVFMTPU-NSHDSACASA-N
MW340.22 g/mol
LogP2.78
Rot. Bonds2

About methyl (3S)-1-(3-bromo-5-methylbenzoyl)piperidine-3-carboxylate

methyl (3S)-1-(3-bromo-5-methylbenzoyl)piperidine-3-carboxylate (PubChem CID 104853374) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is methyl (3S)-1-(3-bromo-5-methylbenzoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-(3-bromo-5-methylbenzoyl)piperidine-3-carboxylate
PubChem CID104853374
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Namemethyl (3S)-1-(3-bromo-5-methylbenzoyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(C(=O)c2cc(C)cc(Br)c2)C1
InChIInChI=1S/C15H18BrNO3/c1-10-6-12(8-13(16)7-10)14(18)17-5-3-4-11(9-17)15(19)20-2/h6-8,11H,3-5,9H2,1-2H3/t11-/m0/s1
InChIKeyHEZMFUXAVFMTPU-NSHDSACASA-N
XLogP2.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(3-bromo-5-methylbenzoyl)pyrrolidine-3-carboxylate
CID 104852881
1-(3-bromo-5-methylbenzoyl)piperidine-3-carboxamide
CID 104851796
methyl (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylate
CID 78919310
methyl (3S)-1-(3-bromo-4-methylbenzoyl)piperidine-3-carboxylate
CID 79458802
methyl 1-(5-bromothiophene-3-carbonyl)piperidine-3-carboxylate
CID 78919235
methyl 1-(3,4-dimethylbenzoyl)piperidine-3-carboxylate
CID 56593212
methyl 1-(4-methyl-3,5-dinitrobenzoyl)piperidine-3-carboxylate
CID 108731347
methyl (3S)-1-(5-iodothiophene-3-carbonyl)piperidine-3-carboxylate
CID 78949048
methyl (3S)-1-(4-chloro-3-methylbenzoyl)piperidine-3-carboxylate
CID 103760234
methyl 1-(3-amino-4-methylbenzoyl)piperidine-3-carboxylate
CID 110488213
methyl 1-(3-hydroxybenzoyl)piperidine-3-carboxylate
CID 110465861
methyl 1-(3,4-difluorobenzoyl)piperidine-3-carboxylate
CID 78919125

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-(3-bromo-5-methylbenzoyl)piperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-(3-bromo-5-methylbenzoyl)piperidine-3-carboxylate (CID 104853374) is methyl (3S)-1-(3-bromo-5-methylbenzoyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-(3-bromo-5-methylbenzoyl)piperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-(3-bromo-5-methylbenzoyl)piperidine-3-carboxylate is COC(=O)[C@H]1CCCN(C(=O)c2cc(C)cc(Br)c2)C1.
What is the InChIKey of methyl (3S)-1-(3-bromo-5-methylbenzoyl)piperidine-3-carboxylate?
The InChIKey is HEZMFUXAVFMTPU-NSHDSACASA-N. The full InChI is InChI=1S/C15H18BrNO3/c1-10-6-12(8-13(16)7-10)14(18)17-5-3-4-11(9-17)15(19)20-2/h6-8,11H,3-5,9H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl (3S)-1-(3-bromo-5-methylbenzoyl)piperidine-3-carboxylate?
methyl (3S)-1-(3-bromo-5-methylbenzoyl)piperidine-3-carboxylate has a molecular weight of 340.22 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-(3-bromo-5-methylbenzoyl)piperidine-3-carboxylate is sourced from PubChem (CID 104853374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).