3-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-2,2-diphenylpropanoic acid;hydrochloride

C27H28ClNO2 — CID 25120361

IUPAC3-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-2,2-diphenylpropanoic acid;hydrochloride
SMILESCl.O=C(O)C(CC1C2CN(Cc3ccccc3)CC21)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H27NO2.ClH/c29-26(30)27(21-12-6-2-7-13-21,22-14-8-3-9-15-22)16-23-24-18-28(19-25(23)24)17-20-10-4-1-5-11-20;/h1-15,23-25H,16-19H2,(H,29,30);1H
InChIKeyGVMMUVMNPDRORQ-UHFFFAOYSA-N
MW433.98 g/mol
LogP5.25
Rot. Bonds7

About 3-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-2,2-diphenylpropanoic acid;hydrochloride

3-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-2,2-diphenylpropanoic acid;hydrochloride (PubChem CID 25120361) has the molecular formula C27H28ClNO2 and a molecular weight of 433.98 g/mol. Its IUPAC name is 3-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-2,2-diphenylpropanoic acid;hydrochloride.

Molecular Properties

Compound Name3-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-2,2-diphenylpropanoic acid;hydrochloride
PubChem CID25120361
Molecular FormulaC27H28ClNO2
Molecular Weight433.98 g/mol
Exact Mass433.18
IUPAC Name3-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-2,2-diphenylpropanoic acid;hydrochloride
SMILESCl.O=C(O)C(CC1C2CN(Cc3ccccc3)CC21)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H27NO2.ClH/c29-26(30)27(21-12-6-2-7-13-21,22-14-8-3-9-15-22)16-23-24-18-28(19-25(23)24)17-20-10-4-1-5-11-20;/h1-15,23-25H,16-19H2,(H,29,30);1H
InChIKeyGVMMUVMNPDRORQ-UHFFFAOYSA-N
XLogP5.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.98
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-2,2-diphenylpropanoic acid;hydrochloride with MolForge

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Related Compounds

[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol;hydrochloride
CID 89440832
N-[[(5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-hydroxy-3-methyl-2-phenylbutanamide
CID 69437634
[(1R,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
CID 98160357
3-(1-benzylpiperidin-4-yl)-2,2-diphenylpropanamide
CID 19970196
[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 16718273
N-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]-2-hydroxy-2-(4-methylphenyl)-2-phenylacetamide
CID 11487138
1-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl-methylamino]-3-cyclopentyl-1-hydroxy-1-phenylpropan-2-one
CID 69368253
1-benzylazepane-3,4,5,6-tetrol
CID 18417354
(3S,4R,5R,6S)-1-benzylazepane-3,4,5,6-tetrol
CID 10824756
4-benzyl-4-azatricyclo[5.2.1.02,6]dec-8-ene
CID 15223361
2-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)acetonitrile
CID 138522849
(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl 2-hydroxy-2-phenyl-2-pyridin-2-ylacetate
CID 69116729

Frequently Asked Questions

What is the IUPAC name of 3-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-2,2-diphenylpropanoic acid;hydrochloride?
The IUPAC name of 3-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-2,2-diphenylpropanoic acid;hydrochloride (CID 25120361) is 3-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-2,2-diphenylpropanoic acid;hydrochloride.
What is the SMILES notation for 3-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-2,2-diphenylpropanoic acid;hydrochloride?
The canonical SMILES for 3-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-2,2-diphenylpropanoic acid;hydrochloride is Cl.O=C(O)C(CC1C2CN(Cc3ccccc3)CC21)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-2,2-diphenylpropanoic acid;hydrochloride?
The InChIKey is GVMMUVMNPDRORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO2.ClH/c29-26(30)27(21-12-6-2-7-13-21,22-14-8-3-9-15-22)16-23-24-18-28(19-25(23)24)17-20-10-4-1-5-11-20;/h1-15,23-25H,16-19H2,(H,29,30);1H.
What are the key properties of 3-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-2,2-diphenylpropanoic acid;hydrochloride?
3-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-2,2-diphenylpropanoic acid;hydrochloride has a molecular weight of 433.98 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-2,2-diphenylpropanoic acid;hydrochloride is sourced from PubChem (CID 25120361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).