methyl (1R,3S,4S)-2-benzyl-5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate

C15H17F2NO2 — CID 141191739

IUPACmethyl (1R,3S,4S)-2-benzyl-5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2C[C@H](CC2(F)F)N1Cc1ccccc1
InChIInChI=1S/C15H17F2NO2/c1-20-14(19)13-12-7-11(8-15(12,16)17)18(13)9-10-5-3-2-4-6-10/h2-6,11-13H,7-9H2,1H3/t11-,12+,13+/m1/s1
InChIKeyWEPBHVMADFJBBN-AGIUHOORSA-N
MW281.30 g/mol
LogP2.46
Rot. Bonds3

About methyl (1R,3S,4S)-2-benzyl-5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate

methyl (1R,3S,4S)-2-benzyl-5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate (PubChem CID 141191739) has the molecular formula C15H17F2NO2 and a molecular weight of 281.30 g/mol. Its IUPAC name is methyl (1R,3S,4S)-2-benzyl-5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3S,4S)-2-benzyl-5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate
PubChem CID141191739
Molecular FormulaC15H17F2NO2
Molecular Weight281.30 g/mol
Exact Mass281.12
IUPAC Namemethyl (1R,3S,4S)-2-benzyl-5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2C[C@H](CC2(F)F)N1Cc1ccccc1
InChIInChI=1S/C15H17F2NO2/c1-20-14(19)13-12-7-11(8-15(12,16)17)18(13)9-10-5-3-2-4-6-10/h2-6,11-13H,7-9H2,1H3/t11-,12+,13+/m1/s1
InChIKeyWEPBHVMADFJBBN-AGIUHOORSA-N
XLogP2.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1R,3S,4S)-2-benzyl-5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate with MolForge

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Related Compounds

Methyl 2-(1-phenylethyl)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 374576
Methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
Diethyl 1-benzylpyrrolidine-2,5-dicarboxylate
CID 286120
Methyl 2-exo-(8-benzyl-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)acetate
CID 91800925
Methyl (1S,3S,4R)-2-((1R)-1-phenylethyl)-2-azabicyclo(2.2.1)hept-5-ene-3-carboxylate
CID 11780161
2,5-Dimethyl 1-benzylpyrrolidine-2,5-dicarboxylate
CID 13814299
8-Benzyl-3-oxa-8-azabicyclo[3.2.1]octane-2,4-dione
CID 22235596
methyl (2S,4S,5R)-4-cyano-1-methyl-5-phenylpyrrolidine-2-carboxylate
CID 44572274
methyl (2S,4S,5R)-4-cyano-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate
CID 44572275
methyl (2S,4S,5R)-4-cyano-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate
CID 44573186
1-Benzyl-4,4-difluoro-3,3-dimethylpyrrolidine-2-carboxylic acid methyl ester
CID 60031865
N-benzyl-4,4-difluoro-3,3-dimethylproline methyl ester
CID 69465528

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3S,4S)-2-benzyl-5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The IUPAC name of methyl (1R,3S,4S)-2-benzyl-5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate (CID 141191739) is methyl (1R,3S,4S)-2-benzyl-5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate.
What is the SMILES notation for methyl (1R,3S,4S)-2-benzyl-5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The canonical SMILES for methyl (1R,3S,4S)-2-benzyl-5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate is COC(=O)[C@@H]1[C@@H]2C[C@H](CC2(F)F)N1Cc1ccccc1.
What is the InChIKey of methyl (1R,3S,4S)-2-benzyl-5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The InChIKey is WEPBHVMADFJBBN-AGIUHOORSA-N. The full InChI is InChI=1S/C15H17F2NO2/c1-20-14(19)13-12-7-11(8-15(12,16)17)18(13)9-10-5-3-2-4-6-10/h2-6,11-13H,7-9H2,1H3/t11-,12+,13+/m1/s1.
What are the key properties of methyl (1R,3S,4S)-2-benzyl-5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate?
methyl (1R,3S,4S)-2-benzyl-5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate has a molecular weight of 281.30 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3S,4S)-2-benzyl-5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate is sourced from PubChem (CID 141191739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).