ethyl (1R,3S,4S,5R,6S)-2-benzyl-5,6-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate

C16H19F2NO2 — CID 87056812

IUPACethyl (1R,3S,4S,5R,6S)-2-benzyl-5,6-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2C[C@H]([C@H](F)[C@@H]2F)N1Cc1ccccc1
InChIInChI=1S/C16H19F2NO2/c1-2-21-16(20)15-11-8-12(14(18)13(11)17)19(15)9-10-6-4-3-5-7-10/h3-7,11-15H,2,8-9H2,1H3/t11-,12-,13-,14+,15+/m1/s1
InChIKeyDGZIZBLQSRBFNA-ZSAUSMIDSA-N
MW295.33 g/mol
LogP2.50
Rot. Bonds4

About ethyl (1R,3S,4S,5R,6S)-2-benzyl-5,6-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate

ethyl (1R,3S,4S,5R,6S)-2-benzyl-5,6-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate (PubChem CID 87056812) has the molecular formula C16H19F2NO2 and a molecular weight of 295.33 g/mol. Its IUPAC name is ethyl (1R,3S,4S,5R,6S)-2-benzyl-5,6-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3S,4S,5R,6S)-2-benzyl-5,6-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate
PubChem CID87056812
Molecular FormulaC16H19F2NO2
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Nameethyl (1R,3S,4S,5R,6S)-2-benzyl-5,6-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2C[C@H]([C@H](F)[C@@H]2F)N1Cc1ccccc1
InChIInChI=1S/C16H19F2NO2/c1-2-21-16(20)15-11-8-12(14(18)13(11)17)19(15)9-10-6-4-3-5-7-10/h3-7,11-15H,2,8-9H2,1H3/t11-,12-,13-,14+,15+/m1/s1
InChIKeyDGZIZBLQSRBFNA-ZSAUSMIDSA-N
XLogP2.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (1R,3S,4S,5R,6S)-2-benzyl-5,6-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate with MolForge

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Related Compounds

Ethyl 1-(4-fluorobenzyl)-2-piperidinecarboxylate
CID 2837997
Ethyl 1-(3-fluorobenzyl)-2-piperidinecarboxylate
CID 2838709
3-phenylpropyl (3S)-2-(3,3-dimethyl-2-oxopentanoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 44350456
Methyl 2-(1-phenylethyl)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 374576
N-Benzyl-L-proline ethyl ester
CID 688177
Diethyl 1-benzylpyrrolidine-2,5-dicarboxylate
CID 286120
N-Benzyl-D-proline ethyl ester
CID 688176
Ethyl 1-[3-(trifluoromethyl)benzyl]-2-piperidinecarboxylate
CID 2838149
Ethyl 1-[4-(trifluoromethyl)benzyl]-2-piperidinecarboxylate
CID 2838549
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

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3S,4S,5R,6S)-2-benzyl-5,6-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The IUPAC name of ethyl (1R,3S,4S,5R,6S)-2-benzyl-5,6-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate (CID 87056812) is ethyl (1R,3S,4S,5R,6S)-2-benzyl-5,6-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate.
What is the SMILES notation for ethyl (1R,3S,4S,5R,6S)-2-benzyl-5,6-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The canonical SMILES for ethyl (1R,3S,4S,5R,6S)-2-benzyl-5,6-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate is CCOC(=O)[C@@H]1[C@@H]2C[C@H]([C@H](F)[C@@H]2F)N1Cc1ccccc1.
What is the InChIKey of ethyl (1R,3S,4S,5R,6S)-2-benzyl-5,6-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The InChIKey is DGZIZBLQSRBFNA-ZSAUSMIDSA-N. The full InChI is InChI=1S/C16H19F2NO2/c1-2-21-16(20)15-11-8-12(14(18)13(11)17)19(15)9-10-6-4-3-5-7-10/h3-7,11-15H,2,8-9H2,1H3/t11-,12-,13-,14+,15+/m1/s1.
What are the key properties of ethyl (1R,3S,4S,5R,6S)-2-benzyl-5,6-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate?
ethyl (1R,3S,4S,5R,6S)-2-benzyl-5,6-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate has a molecular weight of 295.33 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3S,4S,5R,6S)-2-benzyl-5,6-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate is sourced from PubChem (CID 87056812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).