3-benzyl-8,8-difluoro-3-azabicyclo[3.2.1]octane-1-carboxylic acid;hydrochloride

C15H18ClF2NO2 — CID 167716634

IUPAC3-benzyl-8,8-difluoro-3-azabicyclo[3.2.1]octane-1-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C12CCC(CN(Cc3ccccc3)C1)C2(F)F
InChIInChI=1S/C15H17F2NO2.ClH/c16-15(17)12-6-7-14(15,13(19)20)10-18(9-12)8-11-4-2-1-3-5-11;/h1-5,12H,6-10H2,(H,19,20);1H
InChIKeyURHIWVJMSIEXEC-UHFFFAOYSA-N
MW317.76 g/mol
LogP3.04
Rot. Bonds3

About 3-benzyl-8,8-difluoro-3-azabicyclo[3.2.1]octane-1-carboxylic acid;hydrochloride

3-benzyl-8,8-difluoro-3-azabicyclo[3.2.1]octane-1-carboxylic acid;hydrochloride (PubChem CID 167716634) has the molecular formula C15H18ClF2NO2 and a molecular weight of 317.76 g/mol. Its IUPAC name is 3-benzyl-8,8-difluoro-3-azabicyclo[3.2.1]octane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name3-benzyl-8,8-difluoro-3-azabicyclo[3.2.1]octane-1-carboxylic acid;hydrochloride
PubChem CID167716634
Molecular FormulaC15H18ClF2NO2
Molecular Weight317.76 g/mol
Exact Mass317.10
IUPAC Name3-benzyl-8,8-difluoro-3-azabicyclo[3.2.1]octane-1-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C12CCC(CN(Cc3ccccc3)C1)C2(F)F
InChIInChI=1S/C15H17F2NO2.ClH/c16-15(17)12-6-7-14(15,13(19)20)10-18(9-12)8-11-4-2-1-3-5-11;/h1-5,12H,6-10H2,(H,19,20);1H
InChIKeyURHIWVJMSIEXEC-UHFFFAOYSA-N
XLogP3.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.76
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,5R)-3-benzyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;hydrochloride
CID 155822282
methyl (1R,5S)-3-benzyl-3-azabicyclo[3.2.0]heptane-1-carboxylate
CID 129499579
(3-benzyl-3-azabicyclo[3.2.0]heptan-1-yl)carbamic acid
CID 126511178
[(1R,5R)-3-benzyl-3-azabicyclo[3.2.0]heptan-1-yl]methanamine
CID 129498513
(3-benzyl-3-azabicyclo[3.2.0]heptan-1-yl)methanamine
CID 121205300
(3R,4R)-1-benzyl-3-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 124633983
3-benzyl-8,8-difluoro-3-azabicyclo[3.2.1]octane
CID 176801204
tert-butyl N-[[(1S,5S)-3-benzyl-3-azabicyclo[3.2.0]heptan-1-yl]methyl]carbamate
CID 129391344
tert-butyl 2,5-dibenzyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate
CID 11200194
1-benzyl-3,3,4,4-tetrafluoropyrrolidine;hydrochloride
CID 22645922
tert-butyl (3aS,7aS)-2-benzyl-7a-(trifluoromethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-5-carboxylate
CID 162412399
(1S,5S)-9-amino-3-benzyl-3-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 98110083

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8,8-difluoro-3-azabicyclo[3.2.1]octane-1-carboxylic acid;hydrochloride?
The IUPAC name of 3-benzyl-8,8-difluoro-3-azabicyclo[3.2.1]octane-1-carboxylic acid;hydrochloride (CID 167716634) is 3-benzyl-8,8-difluoro-3-azabicyclo[3.2.1]octane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for 3-benzyl-8,8-difluoro-3-azabicyclo[3.2.1]octane-1-carboxylic acid;hydrochloride?
The canonical SMILES for 3-benzyl-8,8-difluoro-3-azabicyclo[3.2.1]octane-1-carboxylic acid;hydrochloride is Cl.O=C(O)C12CCC(CN(Cc3ccccc3)C1)C2(F)F.
What is the InChIKey of 3-benzyl-8,8-difluoro-3-azabicyclo[3.2.1]octane-1-carboxylic acid;hydrochloride?
The InChIKey is URHIWVJMSIEXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO2.ClH/c16-15(17)12-6-7-14(15,13(19)20)10-18(9-12)8-11-4-2-1-3-5-11;/h1-5,12H,6-10H2,(H,19,20);1H.
What are the key properties of 3-benzyl-8,8-difluoro-3-azabicyclo[3.2.1]octane-1-carboxylic acid;hydrochloride?
3-benzyl-8,8-difluoro-3-azabicyclo[3.2.1]octane-1-carboxylic acid;hydrochloride has a molecular weight of 317.76 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8,8-difluoro-3-azabicyclo[3.2.1]octane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 167716634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).