methyl (3S)-1-(3,4-difluorobenzoyl)piperidine-3-carboxylate

C14H15F2NO3 — CID 78919478

IUPACmethyl (3S)-1-(3,4-difluorobenzoyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(C(=O)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C14H15F2NO3/c1-20-14(19)10-3-2-6-17(8-10)13(18)9-4-5-11(15)12(16)7-9/h4-5,7,10H,2-3,6,8H2,1H3/t10-/m0/s1
InChIKeyRFXSXZPWXMJPNP-JTQLQIEISA-N
MW283.27 g/mol
LogP1.99
Rot. Bonds2

About methyl (3S)-1-(3,4-difluorobenzoyl)piperidine-3-carboxylate

methyl (3S)-1-(3,4-difluorobenzoyl)piperidine-3-carboxylate (PubChem CID 78919478) has the molecular formula C14H15F2NO3 and a molecular weight of 283.27 g/mol. Its IUPAC name is methyl (3S)-1-(3,4-difluorobenzoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-(3,4-difluorobenzoyl)piperidine-3-carboxylate
PubChem CID78919478
Molecular FormulaC14H15F2NO3
Molecular Weight283.27 g/mol
Exact Mass283.10
IUPAC Namemethyl (3S)-1-(3,4-difluorobenzoyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(C(=O)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C14H15F2NO3/c1-20-14(19)10-3-2-6-17(8-10)13(18)9-4-5-11(15)12(16)7-9/h4-5,7,10H,2-3,6,8H2,1H3/t10-/m0/s1
InChIKeyRFXSXZPWXMJPNP-JTQLQIEISA-N
XLogP1.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(3,4-difluorobenzoyl)piperidine-3-carboxylate
CID 78919125
methyl 1-(3,4-dimethylbenzoyl)piperidine-3-carboxylate
CID 56593212
methyl (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylate
CID 78919310
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
methyl 1-(3-hydroxybenzoyl)piperidine-3-carboxylate
CID 110465861
(3R)-1-(3,4-difluorobenzoyl)-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 94082606
[1-(3,4-difluorobenzoyl)piperidin-3-yl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone
CID 146542184
methyl 1-(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)piperidine-3-carboxylate
CID 108754862
N-(2-aminoethyl)-1-(3,4-difluorobenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119481696
methyl (3S)-1-(4-cyanobenzoyl)piperidine-3-carboxylate
CID 78919442

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-(3,4-difluorobenzoyl)piperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-(3,4-difluorobenzoyl)piperidine-3-carboxylate (CID 78919478) is methyl (3S)-1-(3,4-difluorobenzoyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-(3,4-difluorobenzoyl)piperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-(3,4-difluorobenzoyl)piperidine-3-carboxylate is COC(=O)[C@H]1CCCN(C(=O)c2ccc(F)c(F)c2)C1.
What is the InChIKey of methyl (3S)-1-(3,4-difluorobenzoyl)piperidine-3-carboxylate?
The InChIKey is RFXSXZPWXMJPNP-JTQLQIEISA-N. The full InChI is InChI=1S/C14H15F2NO3/c1-20-14(19)10-3-2-6-17(8-10)13(18)9-4-5-11(15)12(16)7-9/h4-5,7,10H,2-3,6,8H2,1H3/t10-/m0/s1.
What are the key properties of methyl (3S)-1-(3,4-difluorobenzoyl)piperidine-3-carboxylate?
methyl (3S)-1-(3,4-difluorobenzoyl)piperidine-3-carboxylate has a molecular weight of 283.27 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-(3,4-difluorobenzoyl)piperidine-3-carboxylate is sourced from PubChem (CID 78919478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).