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

C16H20FNO2 — CID 141191724

IUPACethyl (1R,3S,4S)-2-benzyl-5-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2C[C@H](CC2F)N1Cc1ccccc1
InChIInChI=1S/C16H20FNO2/c1-2-20-16(19)15-13-8-12(9-14(13)17)18(15)10-11-6-4-3-5-7-11/h3-7,12-15H,2,8-10H2,1H3/t12-,13-,14?,15+/m1/s1
InChIKeyZTCOSBWBATTWNY-VOFREWHGSA-N
MW277.34 g/mol
LogP2.55
Rot. Bonds4

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

ethyl (1R,3S,4S)-2-benzyl-5-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate (PubChem CID 141191724) has the molecular formula C16H20FNO2 and a molecular weight of 277.34 g/mol. Its IUPAC name is ethyl (1R,3S,4S)-2-benzyl-5-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3S,4S)-2-benzyl-5-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate
PubChem CID141191724
Molecular FormulaC16H20FNO2
Molecular Weight277.34 g/mol
Exact Mass277.15
IUPAC Nameethyl (1R,3S,4S)-2-benzyl-5-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2C[C@H](CC2F)N1Cc1ccccc1
InChIInChI=1S/C16H20FNO2/c1-2-20-16(19)15-13-8-12(9-14(13)17)18(15)10-11-6-4-3-5-7-11/h3-7,12-15H,2,8-10H2,1H3/t12-,13-,14?,15+/m1/s1
InChIKeyZTCOSBWBATTWNY-VOFREWHGSA-N
XLogP2.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

Ethyl 1-benzylpiperidine-2-carboxylate
CID 2838690
Ethyl 1-(4-fluorobenzyl)-2-piperidinecarboxylate
CID 2837997
Ethyl 1-(3-fluorobenzyl)-2-piperidinecarboxylate
CID 2838709
4-phenylbutyl (3S)-2-(3,3-dimethyl-2-oxopentanoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 44350199
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-[4-(trifluoromethyl)benzyl]-2-piperidinecarboxylate
CID 2838549
4-phenylbutyl (3R)-2-(3,3-dimethyl-2-oxopentanoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 44350201
Methyl 2-exo-(8-benzyl-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)acetate
CID 91800925

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3S,4S)-2-benzyl-5-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The IUPAC name of ethyl (1R,3S,4S)-2-benzyl-5-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate (CID 141191724) is ethyl (1R,3S,4S)-2-benzyl-5-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate.
What is the SMILES notation for ethyl (1R,3S,4S)-2-benzyl-5-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The canonical SMILES for ethyl (1R,3S,4S)-2-benzyl-5-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate is CCOC(=O)[C@@H]1[C@@H]2C[C@H](CC2F)N1Cc1ccccc1.
What is the InChIKey of ethyl (1R,3S,4S)-2-benzyl-5-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The InChIKey is ZTCOSBWBATTWNY-VOFREWHGSA-N. The full InChI is InChI=1S/C16H20FNO2/c1-2-20-16(19)15-13-8-12(9-14(13)17)18(15)10-11-6-4-3-5-7-11/h3-7,12-15H,2,8-10H2,1H3/t12-,13-,14?,15+/m1/s1.
What are the key properties of ethyl (1R,3S,4S)-2-benzyl-5-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate?
ethyl (1R,3S,4S)-2-benzyl-5-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate has a molecular weight of 277.34 g/mol, XLogP of 2.55, 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)-2-benzyl-5-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate is sourced from PubChem (CID 141191724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).