(1R,3S)-7-[(3-methylphenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol

C16H23NO2 — CID 72910769

IUPAC(1R,3S)-7-[(3-methylphenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol
SMILESCc1cccc(CN2CCC3(CC2)[C@H](O)C[C@@H]3O)c1
InChIInChI=1S/C16H23NO2/c1-12-3-2-4-13(9-12)11-17-7-5-16(6-8-17)14(18)10-15(16)19/h2-4,9,14-15,18-19H,5-8,10-11H2,1H3/t14-,15+
InChIKeyURGFFSLDJYCPSM-GASCZTMLSA-N
MW261.36 g/mol
LogP1.70
Rot. Bonds2

About (1R,3S)-7-[(3-methylphenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol

(1R,3S)-7-[(3-methylphenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol (PubChem CID 72910769) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is (1R,3S)-7-[(3-methylphenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol.

Molecular Properties

Compound Name(1R,3S)-7-[(3-methylphenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol
PubChem CID72910769
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name(1R,3S)-7-[(3-methylphenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol
SMILESCc1cccc(CN2CCC3(CC2)[C@H](O)C[C@@H]3O)c1
InChIInChI=1S/C16H23NO2/c1-12-3-2-4-13(9-12)11-17-7-5-16(6-8-17)14(18)10-15(16)19/h2-4,9,14-15,18-19H,5-8,10-11H2,1H3/t14-,15+
InChIKeyURGFFSLDJYCPSM-GASCZTMLSA-N
XLogP1.70
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-Benzylpiperidin-3-ol
CID 85773
(R)-(-)-1-Benzyl-3-hydroxypiperidine
CID 693761
(S)-1-Benzyl-3-hydroxypiperidine
CID 693762
4-Piperidinol, 2,2,6,6-tetramethyl-1-(phenylmethyl)-
CID 103602
(3R,4R,5R)-5-(hydroxymethyl)-1-[(3-methylphenyl)methyl]piperidine-3,4-diol
CID 67510038
(2R,3R,4R)-2-(hydroxymethyl)-1-[(3-methylphenyl)methyl]piperidine-3,4-diol
CID 118986931
[1-(4-Ethylbenzyl)-3-(2-methoxyethyl)-3-piperidinyl]methanol
CID 72856393
[1-[2-Fluoro-5-(trifluoromethyl)benzyl]-3-(2-methoxyethyl)-3-piperidinyl]methanol
CID 72869527
[1-(4-Fluoro-3-methylbenzyl)-3-(2-methoxyethyl)-3-piperidinyl]methanol
CID 72889123
N-benzyl-3-[(1R*,3S*)-1,3-dihydroxy-7-azaspiro[3.5]non-7-yl]-N-methylpropanamide
CID 72918991
[1-[(4-Fluoro-3-methylphenyl)methyl]-3-methylpiperidin-3-yl]methanol
CID 84593723
[1-(4-Fluoro-3-methylbenzyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol
CID 91782351

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-7-[(3-methylphenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol?
The IUPAC name of (1R,3S)-7-[(3-methylphenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol (CID 72910769) is (1R,3S)-7-[(3-methylphenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol.
What is the SMILES notation for (1R,3S)-7-[(3-methylphenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol?
The canonical SMILES for (1R,3S)-7-[(3-methylphenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol is Cc1cccc(CN2CCC3(CC2)[C@H](O)C[C@@H]3O)c1.
What is the InChIKey of (1R,3S)-7-[(3-methylphenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol?
The InChIKey is URGFFSLDJYCPSM-GASCZTMLSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12-3-2-4-13(9-12)11-17-7-5-16(6-8-17)14(18)10-15(16)19/h2-4,9,14-15,18-19H,5-8,10-11H2,1H3/t14-,15+.
What are the key properties of (1R,3S)-7-[(3-methylphenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol?
(1R,3S)-7-[(3-methylphenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol has a molecular weight of 261.36 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-7-[(3-methylphenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol is sourced from PubChem (CID 72910769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).