benzyl 3-(2,6-difluoro-4-methoxyphenyl)piperidine-4-carboxylate

C20H21F2NO3 — CID 139466537

IUPACbenzyl 3-(2,6-difluoro-4-methoxyphenyl)piperidine-4-carboxylate
SMILESCOc1cc(F)c(C2CNCCC2C(=O)OCc2ccccc2)c(F)c1
InChIInChI=1S/C20H21F2NO3/c1-25-14-9-17(21)19(18(22)10-14)16-11-23-8-7-15(16)20(24)26-12-13-5-3-2-4-6-13/h2-6,9-10,15-16,23H,7-8,11-12H2,1H3
InChIKeyCPBCFDPYCZDVDI-UHFFFAOYSA-N
MW361.39 g/mol
LogP3.41
Rot. Bonds5

About benzyl 3-(2,6-difluoro-4-methoxyphenyl)piperidine-4-carboxylate

benzyl 3-(2,6-difluoro-4-methoxyphenyl)piperidine-4-carboxylate (PubChem CID 139466537) has the molecular formula C20H21F2NO3 and a molecular weight of 361.39 g/mol. Its IUPAC name is benzyl 3-(2,6-difluoro-4-methoxyphenyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(2,6-difluoro-4-methoxyphenyl)piperidine-4-carboxylate
PubChem CID139466537
Molecular FormulaC20H21F2NO3
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Namebenzyl 3-(2,6-difluoro-4-methoxyphenyl)piperidine-4-carboxylate
SMILESCOc1cc(F)c(C2CNCCC2C(=O)OCc2ccccc2)c(F)c1
InChIInChI=1S/C20H21F2NO3/c1-25-14-9-17(21)19(18(22)10-14)16-11-23-8-7-15(16)20(24)26-12-13-5-3-2-4-6-13/h2-6,9-10,15-16,23H,7-8,11-12H2,1H3
InChIKeyCPBCFDPYCZDVDI-UHFFFAOYSA-N
XLogP3.41
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-(4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 135307059
methyl (3R,4R)-3-(3-methoxyphenyl)piperidine-4-carboxylate
CID 99942545
benzyl piperidine-4-carboxylate;ethanol
CID 158740080
benzyl 2-fluoro-4-methoxybenzoate
CID 103602947
[2-methyl-1-(phenylmethoxycarbonylamino)propan-2-yl] (3R,4R)-3-(4-fluoro-2-methylphenyl)piperidine-4-carboxylate
CID 69359136
benzene;(4-fluorophenyl)methyl (2R)-2-phenylcyclobutane-1-carboxylate;formic acid
CID 145368277
(3-methoxyphenyl)methyl (3S,4S)-4-methylpyrrolidine-3-carboxylate
CID 98541212
benzyl 4-methoxy-2-piperidin-4-yloxybenzoate
CID 71586561
phenylmethoxycarbonylamino pyrrolidine-3-carboxylate
CID 175425879
1-benzyl-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
CID 134347537
benzyl N-[(4R)-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate
CID 70324406
benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2,6-difluoro-4-methoxyphenyl)piperidine-4-carboxylate?
The IUPAC name of benzyl 3-(2,6-difluoro-4-methoxyphenyl)piperidine-4-carboxylate (CID 139466537) is benzyl 3-(2,6-difluoro-4-methoxyphenyl)piperidine-4-carboxylate.
What is the SMILES notation for benzyl 3-(2,6-difluoro-4-methoxyphenyl)piperidine-4-carboxylate?
The canonical SMILES for benzyl 3-(2,6-difluoro-4-methoxyphenyl)piperidine-4-carboxylate is COc1cc(F)c(C2CNCCC2C(=O)OCc2ccccc2)c(F)c1.
What is the InChIKey of benzyl 3-(2,6-difluoro-4-methoxyphenyl)piperidine-4-carboxylate?
The InChIKey is CPBCFDPYCZDVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO3/c1-25-14-9-17(21)19(18(22)10-14)16-11-23-8-7-15(16)20(24)26-12-13-5-3-2-4-6-13/h2-6,9-10,15-16,23H,7-8,11-12H2,1H3.
What are the key properties of benzyl 3-(2,6-difluoro-4-methoxyphenyl)piperidine-4-carboxylate?
benzyl 3-(2,6-difluoro-4-methoxyphenyl)piperidine-4-carboxylate has a molecular weight of 361.39 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(2,6-difluoro-4-methoxyphenyl)piperidine-4-carboxylate is sourced from PubChem (CID 139466537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).