(4R,5S)-7-(4-phenylmethoxybutyl)-7-azaspiro[4.5]decan-4-ol

C20H31NO2 — CID 135098288

IUPAC(4R,5S)-7-(4-phenylmethoxybutyl)-7-azaspiro[4.5]decan-4-ol
SMILESO[C@@H]1CCC[C@@]12CCCN(CCCCOCc1ccccc1)C2
InChIInChI=1S/C20H31NO2/c22-19-10-6-11-20(19)12-7-14-21(17-20)13-4-5-15-23-16-18-8-2-1-3-9-18/h1-3,8-9,19,22H,4-7,10-17H2/t19-,20+/m1/s1
InChIKeyQKUJCNRMNCXMHE-UXHICEINSA-N
MW317.47 g/mol
LogP3.61
Rot. Bonds7

About (4R,5S)-7-(4-phenylmethoxybutyl)-7-azaspiro[4.5]decan-4-ol

(4R,5S)-7-(4-phenylmethoxybutyl)-7-azaspiro[4.5]decan-4-ol (PubChem CID 135098288) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is (4R,5S)-7-(4-phenylmethoxybutyl)-7-azaspiro[4.5]decan-4-ol.

Molecular Properties

Compound Name(4R,5S)-7-(4-phenylmethoxybutyl)-7-azaspiro[4.5]decan-4-ol
PubChem CID135098288
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name(4R,5S)-7-(4-phenylmethoxybutyl)-7-azaspiro[4.5]decan-4-ol
SMILESO[C@@H]1CCC[C@@]12CCCN(CCCCOCc1ccccc1)C2
InChIInChI=1S/C20H31NO2/c22-19-10-6-11-20(19)12-7-14-21(17-20)13-4-5-15-23-16-18-8-2-1-3-9-18/h1-3,8-9,19,22H,4-7,10-17H2/t19-,20+/m1/s1
InChIKeyQKUJCNRMNCXMHE-UXHICEINSA-N
XLogP3.61
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

formic acid;(4R,5S)-7-(3-phenylmethoxypropyl)-7-azaspiro[4.5]decan-4-ol
CID 154918067
(4R,5R)-7-(4-phenylbutyl)-7-azaspiro[4.5]decan-4-ol
CID 135120621
(4R,5S)-7-(2-phenylethyl)-7-azaspiro[4.5]decan-4-ol
CID 135089439
formic acid;(4R,5R)-7-(2-phenylethyl)-7-azaspiro[4.5]decan-4-ol
CID 154915709
(4R,5S)-7-[[3-(4-piperidin-1-ylbutoxy)phenyl]methyl]-7-azaspiro[4.5]decan-4-ol
CID 165424125
(3S,4R)-3-benzyl-3-(hydroxymethyl)-1-(4-phenylmethoxybutyl)piperidin-4-ol
CID 155497301
7-benzyl-7-azaspiro[4.5]decan-10-ol
CID 82384805
(4R,5S)-7-[(E)-3-phenylprop-2-enyl]-7-azaspiro[4.5]decan-4-ol
CID 165422452
formic acid;(4R,5R)-7-[[4-(2-phenylethoxy)phenyl]methyl]-7-azaspiro[4.5]decan-4-ol
CID 154918583
(4R,5S)-7-[(4-chlorophenyl)methyl]-7-azaspiro[4.5]decan-4-ol
CID 135097855
1-(6-phenylmethoxyhexyl)piperidine-4-carboxamide
CID 139907384
(1-methylcyclopropyl)-[4-(3-phenylmethoxypropyl)-1,4-diazepan-1-yl]methanone
CID 137336558

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-7-(4-phenylmethoxybutyl)-7-azaspiro[4.5]decan-4-ol?
The IUPAC name of (4R,5S)-7-(4-phenylmethoxybutyl)-7-azaspiro[4.5]decan-4-ol (CID 135098288) is (4R,5S)-7-(4-phenylmethoxybutyl)-7-azaspiro[4.5]decan-4-ol.
What is the SMILES notation for (4R,5S)-7-(4-phenylmethoxybutyl)-7-azaspiro[4.5]decan-4-ol?
The canonical SMILES for (4R,5S)-7-(4-phenylmethoxybutyl)-7-azaspiro[4.5]decan-4-ol is O[C@@H]1CCC[C@@]12CCCN(CCCCOCc1ccccc1)C2.
What is the InChIKey of (4R,5S)-7-(4-phenylmethoxybutyl)-7-azaspiro[4.5]decan-4-ol?
The InChIKey is QKUJCNRMNCXMHE-UXHICEINSA-N. The full InChI is InChI=1S/C20H31NO2/c22-19-10-6-11-20(19)12-7-14-21(17-20)13-4-5-15-23-16-18-8-2-1-3-9-18/h1-3,8-9,19,22H,4-7,10-17H2/t19-,20+/m1/s1.
What are the key properties of (4R,5S)-7-(4-phenylmethoxybutyl)-7-azaspiro[4.5]decan-4-ol?
(4R,5S)-7-(4-phenylmethoxybutyl)-7-azaspiro[4.5]decan-4-ol has a molecular weight of 317.47 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-7-(4-phenylmethoxybutyl)-7-azaspiro[4.5]decan-4-ol is sourced from PubChem (CID 135098288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).