(1S,2R,5R)-2-benzylbicyclo[3.1.0]hexane

C13H16 — CID 158080473

IUPAC(1S,2R,5R)-2-benzylbicyclo[3.1.0]hexane
SMILESc1ccc(C[C@H]2CC[C@@H]3C[C@H]23)cc1
InChIInChI=1S/C13H16/c1-2-4-10(5-3-1)8-11-6-7-12-9-13(11)12/h1-5,11-13H,6-9H2/t11-,12-,13-/m1/s1
InChIKeyYZDYHQJGTPIETM-JHJVBQTASA-N
MW172.27 g/mol
LogP3.28
Rot. Bonds2

About (1S,2R,5R)-2-benzylbicyclo[3.1.0]hexane

(1S,2R,5R)-2-benzylbicyclo[3.1.0]hexane (PubChem CID 158080473) has the molecular formula C13H16 and a molecular weight of 172.27 g/mol. Its IUPAC name is (1S,2R,5R)-2-benzylbicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,2R,5R)-2-benzylbicyclo[3.1.0]hexane
PubChem CID158080473
Molecular FormulaC13H16
Molecular Weight172.27 g/mol
Exact Mass172.13
IUPAC Name(1S,2R,5R)-2-benzylbicyclo[3.1.0]hexane
SMILESc1ccc(C[C@H]2CC[C@@H]3C[C@H]23)cc1
InChIInChI=1S/C13H16/c1-2-4-10(5-3-1)8-11-6-7-12-9-13(11)12/h1-5,11-13H,6-9H2/t11-,12-,13-/m1/s1
InChIKeyYZDYHQJGTPIETM-JHJVBQTASA-N
XLogP3.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

(1S,4S)-2,5-dibenzylbicyclo[2.2.1]heptane
CID 101446934
5-benzyl-2-azabicyclo[2.2.2]octane
CID 18388615
1-(2-benzylcyclobutyl)-2-methylpropan-1-one
CID 123708606
(1S,2R,5R)-N-benzylbicyclo[3.1.0]hexan-2-amine
CID 155210583
(1S,5R)-8-benzylbicyclo[3.2.1]octan-3-amine
CID 167446481
(2-benzylcyclopropyl)methanamine
CID 56605942
(1S,2S,4S)-4-amino-2-benzylcyclopentan-1-ol
CID 166640244
(3-benzyl-2-ethylcyclopentyl)benzene
CID 165353387
(3-bromo-2-methylcyclopentyl)methylbenzene
CID 64907307
CID 162338619
CID 162338619
[(1S,2R)-2-methoxycyclopropyl]methylbenzene
CID 100914167
cis-(1R,2S)-2-benzylcyclopropane-1-carboxylic acid
CID 10487497

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R)-2-benzylbicyclo[3.1.0]hexane?
The IUPAC name of (1S,2R,5R)-2-benzylbicyclo[3.1.0]hexane (CID 158080473) is (1S,2R,5R)-2-benzylbicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,2R,5R)-2-benzylbicyclo[3.1.0]hexane?
The canonical SMILES for (1S,2R,5R)-2-benzylbicyclo[3.1.0]hexane is c1ccc(C[C@H]2CC[C@@H]3C[C@H]23)cc1.
What is the InChIKey of (1S,2R,5R)-2-benzylbicyclo[3.1.0]hexane?
The InChIKey is YZDYHQJGTPIETM-JHJVBQTASA-N. The full InChI is InChI=1S/C13H16/c1-2-4-10(5-3-1)8-11-6-7-12-9-13(11)12/h1-5,11-13H,6-9H2/t11-,12-,13-/m1/s1.
What are the key properties of (1S,2R,5R)-2-benzylbicyclo[3.1.0]hexane?
(1S,2R,5R)-2-benzylbicyclo[3.1.0]hexane has a molecular weight of 172.27 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R)-2-benzylbicyclo[3.1.0]hexane is sourced from PubChem (CID 158080473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).