(1S,5R,6R)-3-[[3-(2-methylpropoxy)phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol

C17H25NO2 — CID 137344488

IUPAC(1S,5R,6R)-3-[[3-(2-methylpropoxy)phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol
SMILESCC(C)COc1cccc(CN2C[C@H]3C[C@@H](O)[C@H]3C2)c1
InChIInChI=1S/C17H25NO2/c1-12(2)11-20-15-5-3-4-13(6-15)8-18-9-14-7-17(19)16(14)10-18/h3-6,12,14,16-17,19H,7-11H2,1-2H3/t14-,16+,17-/m1/s1
InChIKeyWPBCPDJHHPAKMQ-HYVNUMGLSA-N
MW275.39 g/mol
LogP2.53
Rot. Bonds5

About (1S,5R,6R)-3-[[3-(2-methylpropoxy)phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol

(1S,5R,6R)-3-[[3-(2-methylpropoxy)phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol (PubChem CID 137344488) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is (1S,5R,6R)-3-[[3-(2-methylpropoxy)phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol.

Molecular Properties

Compound Name(1S,5R,6R)-3-[[3-(2-methylpropoxy)phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol
PubChem CID137344488
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name(1S,5R,6R)-3-[[3-(2-methylpropoxy)phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol
SMILESCC(C)COc1cccc(CN2C[C@H]3C[C@@H](O)[C@H]3C2)c1
InChIInChI=1S/C17H25NO2/c1-12(2)11-20-15-5-3-4-13(6-15)8-18-9-14-7-17(19)16(14)10-18/h3-6,12,14,16-17,19H,7-11H2,1-2H3/t14-,16+,17-/m1/s1
InChIKeyWPBCPDJHHPAKMQ-HYVNUMGLSA-N
XLogP2.53
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,5R,6R)-3-[[3-(2-methylpropoxy)phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol with MolForge

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Related Compounds

(3S)-N'-hydroxy-1-[[3-(2-methylpropoxy)phenyl]methyl]pyrrolidine-3-carboximidamide
CID 125491998
N'-hydroxy-1-[[3-(2-methylpropoxy)phenyl]methyl]pyrrolidine-3-carboximidamide
CID 123192059
(2R)-1-[3-(piperidin-1-ylmethyl)phenoxy]propan-2-ol
CID 143915546
1-[[3-(2-methylpropoxy)phenyl]methyl]piperidine-4-carbohydrazide
CID 54848162
2-benzyl-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 155875929
trans-(1R,2S)-2-[1-[(3-propan-2-yloxyphenyl)methyl]azetidin-3-yl]cyclopropane-1-carboxylic acid
CID 166296635
[1-[[3-(2-methylpropoxy)phenyl]methyl]pyrrolidin-3-yl] methanesulfonate
CID 118342664
(4-methylpiperazin-1-yl)-[(2R)-4-[[3-(2-methylpropoxy)phenyl]methyl]piperazin-2-yl]methanone
CID 95708990
(4-methylpiperazin-1-yl)-[4-[[3-(2-methylpropoxy)phenyl]methyl]piperazin-2-yl]methanone
CID 56884568
(3S)-1-[(3-ethoxyphenyl)methyl]pyrrolidin-3-ol
CID 103882936
(3aR,6aS)-5-[(3-propan-2-yloxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660913
(3aS,5S,6S,7aR)-2-[(3-methoxyphenyl)methyl]-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 171155925

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-3-[[3-(2-methylpropoxy)phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol?
The IUPAC name of (1S,5R,6R)-3-[[3-(2-methylpropoxy)phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol (CID 137344488) is (1S,5R,6R)-3-[[3-(2-methylpropoxy)phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol.
What is the SMILES notation for (1S,5R,6R)-3-[[3-(2-methylpropoxy)phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol?
The canonical SMILES for (1S,5R,6R)-3-[[3-(2-methylpropoxy)phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol is CC(C)COc1cccc(CN2C[C@H]3C[C@@H](O)[C@H]3C2)c1.
What is the InChIKey of (1S,5R,6R)-3-[[3-(2-methylpropoxy)phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol?
The InChIKey is WPBCPDJHHPAKMQ-HYVNUMGLSA-N. The full InChI is InChI=1S/C17H25NO2/c1-12(2)11-20-15-5-3-4-13(6-15)8-18-9-14-7-17(19)16(14)10-18/h3-6,12,14,16-17,19H,7-11H2,1-2H3/t14-,16+,17-/m1/s1.
What are the key properties of (1S,5R,6R)-3-[[3-(2-methylpropoxy)phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol?
(1S,5R,6R)-3-[[3-(2-methylpropoxy)phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol has a molecular weight of 275.39 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-3-[[3-(2-methylpropoxy)phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol is sourced from PubChem (CID 137344488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).