formic acid;(4R,5R)-7-[[4-(2-phenylethoxy)phenyl]methyl]-7-azaspiro[4.5]decan-4-ol

C25H33NO4 — CID 154918583

IUPACformic acid;(4R,5R)-7-[[4-(2-phenylethoxy)phenyl]methyl]-7-azaspiro[4.5]decan-4-ol
SMILESO=CO.O[C@@H]1CCC[C@]12CCCN(Cc1ccc(OCCc3ccccc3)cc1)C2
InChIInChI=1S/C24H31NO2.CH2O2/c26-23-8-4-14-24(23)15-5-16-25(19-24)18-21-9-11-22(12-10-21)27-17-13-20-6-2-1-3-7-20;2-1-3/h1-3,6-7,9-12,23,26H,4-5,8,13-19H2;1H,(H,2,3)/t23-,24-;/m1./s1
InChIKeyOOYPJYDNSPZHOP-BNUOYOMZSA-N
MW411.54 g/mol
LogP4.14
Rot. Bonds6

About formic acid;(4R,5R)-7-[[4-(2-phenylethoxy)phenyl]methyl]-7-azaspiro[4.5]decan-4-ol

formic acid;(4R,5R)-7-[[4-(2-phenylethoxy)phenyl]methyl]-7-azaspiro[4.5]decan-4-ol (PubChem CID 154918583) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is formic acid;(4R,5R)-7-[[4-(2-phenylethoxy)phenyl]methyl]-7-azaspiro[4.5]decan-4-ol.

Molecular Properties

Compound Nameformic acid;(4R,5R)-7-[[4-(2-phenylethoxy)phenyl]methyl]-7-azaspiro[4.5]decan-4-ol
PubChem CID154918583
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Nameformic acid;(4R,5R)-7-[[4-(2-phenylethoxy)phenyl]methyl]-7-azaspiro[4.5]decan-4-ol
SMILESO=CO.O[C@@H]1CCC[C@]12CCCN(Cc1ccc(OCCc3ccccc3)cc1)C2
InChIInChI=1S/C24H31NO2.CH2O2/c26-23-8-4-14-24(23)15-5-16-25(19-24)18-21-9-11-22(12-10-21)27-17-13-20-6-2-1-3-7-20;2-1-3/h1-3,6-7,9-12,23,26H,4-5,8,13-19H2;1H,(H,2,3)/t23-,24-;/m1./s1
InChIKeyOOYPJYDNSPZHOP-BNUOYOMZSA-N
XLogP4.14
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

formic acid;(4R,5R)-7-(2-phenylethyl)-7-azaspiro[4.5]decan-4-ol
CID 154915709
formic acid;(4R,5S)-7-(3-phenylmethoxypropyl)-7-azaspiro[4.5]decan-4-ol
CID 154918067
(4R,5S)-7-(2-phenylethyl)-7-azaspiro[4.5]decan-4-ol
CID 135089439
(4R,5S)-7-[(4-chlorophenyl)methyl]-7-azaspiro[4.5]decan-4-ol
CID 135097855
7-benzyl-7-azaspiro[4.5]decan-10-ol
CID 82384805
1-[[4-(2-phenylethoxy)phenyl]methyl]piperidine
CID 15952241
(3S)-3-(hydroxymethyl)-1-[[4-(2-phenylethoxy)phenyl]methyl]pyrrolidin-3-ol
CID 99957922
(4R,5R)-7-(4-phenylbutyl)-7-azaspiro[4.5]decan-4-ol
CID 135120621
(4R,5S)-7-[[3-(4-piperidin-1-ylbutoxy)phenyl]methyl]-7-azaspiro[4.5]decan-4-ol
CID 165424125
(4R,5R)-7-[[4-(2-methylphenyl)phenyl]methyl]-7-azaspiro[4.5]decan-4-ol
CID 135110130
(4R,5S)-7-benzyl-7-azaspiro[4.5]decane-4-carboxylic acid
CID 15517982
2-[4-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]methyl]phenoxy]ethanol
CID 135104434

Frequently Asked Questions

What is the IUPAC name of formic acid;(4R,5R)-7-[[4-(2-phenylethoxy)phenyl]methyl]-7-azaspiro[4.5]decan-4-ol?
The IUPAC name of formic acid;(4R,5R)-7-[[4-(2-phenylethoxy)phenyl]methyl]-7-azaspiro[4.5]decan-4-ol (CID 154918583) is formic acid;(4R,5R)-7-[[4-(2-phenylethoxy)phenyl]methyl]-7-azaspiro[4.5]decan-4-ol.
What is the SMILES notation for formic acid;(4R,5R)-7-[[4-(2-phenylethoxy)phenyl]methyl]-7-azaspiro[4.5]decan-4-ol?
The canonical SMILES for formic acid;(4R,5R)-7-[[4-(2-phenylethoxy)phenyl]methyl]-7-azaspiro[4.5]decan-4-ol is O=CO.O[C@@H]1CCC[C@]12CCCN(Cc1ccc(OCCc3ccccc3)cc1)C2.
What is the InChIKey of formic acid;(4R,5R)-7-[[4-(2-phenylethoxy)phenyl]methyl]-7-azaspiro[4.5]decan-4-ol?
The InChIKey is OOYPJYDNSPZHOP-BNUOYOMZSA-N. The full InChI is InChI=1S/C24H31NO2.CH2O2/c26-23-8-4-14-24(23)15-5-16-25(19-24)18-21-9-11-22(12-10-21)27-17-13-20-6-2-1-3-7-20;2-1-3/h1-3,6-7,9-12,23,26H,4-5,8,13-19H2;1H,(H,2,3)/t23-,24-;/m1./s1.
What are the key properties of formic acid;(4R,5R)-7-[[4-(2-phenylethoxy)phenyl]methyl]-7-azaspiro[4.5]decan-4-ol?
formic acid;(4R,5R)-7-[[4-(2-phenylethoxy)phenyl]methyl]-7-azaspiro[4.5]decan-4-ol has a molecular weight of 411.54 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(4R,5R)-7-[[4-(2-phenylethoxy)phenyl]methyl]-7-azaspiro[4.5]decan-4-ol is sourced from PubChem (CID 154918583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).