ethyl (3S)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate

C15H19F2NO2 — CID 763740

IUPACethyl (3S)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(Cc2ccc(F)cc2F)C1
InChIInChI=1S/C15H19F2NO2/c1-2-20-15(19)12-4-3-7-18(10-12)9-11-5-6-13(16)8-14(11)17/h5-6,8,12H,2-4,7,9-10H2,1H3/t12-/m0/s1
InChIKeyQQUUUVJOLQHIAZ-LBPRGKRZSA-N
MW283.32 g/mol
LogP2.74
Rot. Bonds4

About ethyl (3S)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate

ethyl (3S)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate (PubChem CID 763740) has the molecular formula C15H19F2NO2 and a molecular weight of 283.32 g/mol. Its IUPAC name is ethyl (3S)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
PubChem CID763740
Molecular FormulaC15H19F2NO2
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Nameethyl (3S)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(Cc2ccc(F)cc2F)C1
InChIInChI=1S/C15H19F2NO2/c1-2-20-15(19)12-4-3-7-18(10-12)9-11-5-6-13(16)8-14(11)17/h5-6,8,12H,2-4,7,9-10H2,1H3/t12-/m0/s1
InChIKeyQQUUUVJOLQHIAZ-LBPRGKRZSA-N
XLogP2.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3R)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763743
ethyl (3R)-1-[(4-fluoro-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 103885835
1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid
CID 4555188
ethyl (3R)-1-[(3,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763085
methyl 1-[(4-fluoro-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 113345079
ethyl (3R)-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 104794493
ethyl 1-[[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-3-carboxylate
CID 45195176
ethyl (2R)-1-[(2,4-difluorophenyl)methyl]piperidine-2-carboxylate
CID 763684
ethyl (3S)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate
CID 41315370
ethyl (3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidine-3-carboxylate
CID 1377071
ethyl (3R)-1-[2-[2,2-bis(2,5-difluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylate
CID 10767316
ethyl (3R)-1-[(4-hydroxyphenyl)methyl]piperidine-3-carboxylate
CID 764762

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate (CID 763740) is ethyl (3S)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(Cc2ccc(F)cc2F)C1.
What is the InChIKey of ethyl (3S)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate?
The InChIKey is QQUUUVJOLQHIAZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19F2NO2/c1-2-20-15(19)12-4-3-7-18(10-12)9-11-5-6-13(16)8-14(11)17/h5-6,8,12H,2-4,7,9-10H2,1H3/t12-/m0/s1.
What are the key properties of ethyl (3S)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate?
ethyl (3S)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate has a molecular weight of 283.32 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 763740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).