(1S,5S,6R)-6-(4-methylphenyl)-3-azabicyclo[3.2.0]heptane

C13H17N — CID 124583210

IUPAC(1S,5S,6R)-6-(4-methylphenyl)-3-azabicyclo[3.2.0]heptane
SMILESCc1ccc([C@@H]2C[C@@H]3CNC[C@H]32)cc1
InChIInChI=1S/C13H17N/c1-9-2-4-10(5-3-9)12-6-11-7-14-8-13(11)12/h2-5,11-14H,6-8H2,1H3/t11-,12+,13-/m1/s1
InChIKeyVCPKUKKAYDKOLF-FRRDWIJNSA-N
MW187.29 g/mol
LogP2.32
Rot. Bonds1

About (1S,5S,6R)-6-(4-methylphenyl)-3-azabicyclo[3.2.0]heptane

(1S,5S,6R)-6-(4-methylphenyl)-3-azabicyclo[3.2.0]heptane (PubChem CID 124583210) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is (1S,5S,6R)-6-(4-methylphenyl)-3-azabicyclo[3.2.0]heptane.

Molecular Properties

Compound Name(1S,5S,6R)-6-(4-methylphenyl)-3-azabicyclo[3.2.0]heptane
PubChem CID124583210
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name(1S,5S,6R)-6-(4-methylphenyl)-3-azabicyclo[3.2.0]heptane
SMILESCc1ccc([C@@H]2C[C@@H]3CNC[C@H]32)cc1
InChIInChI=1S/C13H17N/c1-9-2-4-10(5-3-9)12-6-11-7-14-8-13(11)12/h2-5,11-14H,6-8H2,1H3/t11-,12+,13-/m1/s1
InChIKeyVCPKUKKAYDKOLF-FRRDWIJNSA-N
XLogP2.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1S,5R,6S)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane
CID 11298447
(1S,6R)-6-phenyl-3-azabicyclo[3.2.0]heptane
CID 90760686
(1R,5R,6R)-6-(4-propan-2-ylphenyl)-3-azabicyclo[3.2.0]heptane
CID 125453576
6-(3-methylphenyl)-3-azabicyclo[3.2.0]heptane
CID 19963580
6-(3,4-dimethoxyphenyl)-3-azabicyclo[3.2.0]heptane
CID 19963625
3-[4-(4-methylphenyl)phenyl]azetidine
CID 154791478
(1S,2S,4R,7S)-2-(4-methylphenyl)bicyclo[2.2.1]heptan-7-ol
CID 10703299
1-methyl-4-[(1R,2R)-2-(4-methylphenyl)cyclobutyl]benzene
CID 15556691
(1R,5R,6R)-6-(2-bromophenyl)-3-azabicyclo[3.2.0]heptane
CID 125455003
(3R,4S)-3-(4-methylphenyl)-4-propylpyrrolidine
CID 124562401
(3R,4R)-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 7145905
4-(6-chloro-3-pyridinyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;4-methylbenzenesulfonic acid
CID 87915161

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R)-6-(4-methylphenyl)-3-azabicyclo[3.2.0]heptane?
The IUPAC name of (1S,5S,6R)-6-(4-methylphenyl)-3-azabicyclo[3.2.0]heptane (CID 124583210) is (1S,5S,6R)-6-(4-methylphenyl)-3-azabicyclo[3.2.0]heptane.
What is the SMILES notation for (1S,5S,6R)-6-(4-methylphenyl)-3-azabicyclo[3.2.0]heptane?
The canonical SMILES for (1S,5S,6R)-6-(4-methylphenyl)-3-azabicyclo[3.2.0]heptane is Cc1ccc([C@@H]2C[C@@H]3CNC[C@H]32)cc1.
What is the InChIKey of (1S,5S,6R)-6-(4-methylphenyl)-3-azabicyclo[3.2.0]heptane?
The InChIKey is VCPKUKKAYDKOLF-FRRDWIJNSA-N. The full InChI is InChI=1S/C13H17N/c1-9-2-4-10(5-3-9)12-6-11-7-14-8-13(11)12/h2-5,11-14H,6-8H2,1H3/t11-,12+,13-/m1/s1.
What are the key properties of (1S,5S,6R)-6-(4-methylphenyl)-3-azabicyclo[3.2.0]heptane?
(1S,5S,6R)-6-(4-methylphenyl)-3-azabicyclo[3.2.0]heptane has a molecular weight of 187.29 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R)-6-(4-methylphenyl)-3-azabicyclo[3.2.0]heptane is sourced from PubChem (CID 124583210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).