(1R,5R)-3-benzyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;hydrochloride

C13H16ClNO2 — CID 155822282

IUPAC(1R,5R)-3-benzyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@]12C[C@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C13H15NO2.ClH/c15-12(16)13-6-11(13)8-14(9-13)7-10-4-2-1-3-5-10;/h1-5,11H,6-9H2,(H,15,16);1H/t11-,13-;/m0./s1
InChIKeyBDMXTBIVHLYJJW-JZKFLRDJSA-N
MW253.73 g/mol
LogP2.01
Rot. Bonds3

About (1R,5R)-3-benzyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;hydrochloride

(1R,5R)-3-benzyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;hydrochloride (PubChem CID 155822282) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is (1R,5R)-3-benzyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(1R,5R)-3-benzyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;hydrochloride
PubChem CID155822282
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name(1R,5R)-3-benzyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@]12C[C@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C13H15NO2.ClH/c15-12(16)13-6-11(13)8-14(9-13)7-10-4-2-1-3-5-10;/h1-5,11H,6-9H2,(H,15,16);1H/t11-,13-;/m0./s1
InChIKeyBDMXTBIVHLYJJW-JZKFLRDJSA-N
XLogP2.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3aR,6aR)-2-benzyl-5-cyclopropylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72887898
tert-butyl 2,5-dibenzyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate
CID 11200194
methyl (1R,5S)-3-benzyl-3-azabicyclo[3.2.0]heptane-1-carboxylate
CID 129499579
3-benzyl-8,8-difluoro-3-azabicyclo[3.2.1]octane-1-carboxylic acid;hydrochloride
CID 167716634
3-[(4-chlorophenyl)methyl]-3-azabicyclo[4.1.0]heptane-1-carboxylic acid
CID 82363406
methyl (3aR,6aR)-5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 172908460
(3aS,6aS)-5-[(3-chlorophenyl)methyl]-2-(cyclobutylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133111248
(1R,5S)-3-benzyl-1-ethynyl-3-azabicyclo[3.1.0]hexane
CID 176599673
(3aR,6aR)-5-[[4-(carboxymethyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138809457
(1S,5S)-9-amino-3-benzyl-3-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 98110083
(3-benzyl-3-azabicyclo[3.2.0]heptan-1-yl)carbamic acid
CID 126511178
(2E,3Z)-5-[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-1-yl]-2-ethylidenehexa-3,5-dienenitrile;fluoromethane
CID 143091794

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-3-benzyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;hydrochloride?
The IUPAC name of (1R,5R)-3-benzyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;hydrochloride (CID 155822282) is (1R,5R)-3-benzyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for (1R,5R)-3-benzyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;hydrochloride?
The canonical SMILES for (1R,5R)-3-benzyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;hydrochloride is Cl.O=C(O)[C@]12C[C@H]1CN(Cc1ccccc1)C2.
What is the InChIKey of (1R,5R)-3-benzyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;hydrochloride?
The InChIKey is BDMXTBIVHLYJJW-JZKFLRDJSA-N. The full InChI is InChI=1S/C13H15NO2.ClH/c15-12(16)13-6-11(13)8-14(9-13)7-10-4-2-1-3-5-10;/h1-5,11H,6-9H2,(H,15,16);1H/t11-,13-;/m0./s1.
What are the key properties of (1R,5R)-3-benzyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;hydrochloride?
(1R,5R)-3-benzyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;hydrochloride has a molecular weight of 253.73 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-3-benzyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 155822282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).