formic acid;(4R,5S)-7-(3-phenylmethoxypropyl)-7-azaspiro[4.5]decan-4-ol

C20H31NO4 — CID 154918067

IUPACformic acid;(4R,5S)-7-(3-phenylmethoxypropyl)-7-azaspiro[4.5]decan-4-ol
SMILESO=CO.O[C@@H]1CCC[C@@]12CCCN(CCCOCc1ccccc1)C2
InChIInChI=1S/C19H29NO2.CH2O2/c21-18-9-4-10-19(18)11-5-12-20(16-19)13-6-14-22-15-17-7-2-1-3-8-17;2-1-3/h1-3,7-8,18,21H,4-6,9-16H2;1H,(H,2,3)/t18-,19+;/m1./s1
InChIKeyMWDXRLHLGYFVPA-VOMIJIAVSA-N
MW349.47 g/mol
LogP2.92
Rot. Bonds6

About formic acid;(4R,5S)-7-(3-phenylmethoxypropyl)-7-azaspiro[4.5]decan-4-ol

formic acid;(4R,5S)-7-(3-phenylmethoxypropyl)-7-azaspiro[4.5]decan-4-ol (PubChem CID 154918067) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is formic acid;(4R,5S)-7-(3-phenylmethoxypropyl)-7-azaspiro[4.5]decan-4-ol.

Molecular Properties

Compound Nameformic acid;(4R,5S)-7-(3-phenylmethoxypropyl)-7-azaspiro[4.5]decan-4-ol
PubChem CID154918067
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Nameformic acid;(4R,5S)-7-(3-phenylmethoxypropyl)-7-azaspiro[4.5]decan-4-ol
SMILESO=CO.O[C@@H]1CCC[C@@]12CCCN(CCCOCc1ccccc1)C2
InChIInChI=1S/C19H29NO2.CH2O2/c21-18-9-4-10-19(18)11-5-12-20(16-19)13-6-14-22-15-17-7-2-1-3-8-17;2-1-3/h1-3,7-8,18,21H,4-6,9-16H2;1H,(H,2,3)/t18-,19+;/m1./s1
InChIKeyMWDXRLHLGYFVPA-VOMIJIAVSA-N
XLogP2.92
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S)-7-(4-phenylmethoxybutyl)-7-azaspiro[4.5]decan-4-ol
CID 135098288
formic acid;(4R,5R)-7-(2-phenylethyl)-7-azaspiro[4.5]decan-4-ol
CID 154915709
(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-[[4-(2-phenylethoxy)phenyl]methyl]-7-azaspiro[4.5]decan-4-ol
CID 154918583
(4R,5S)-7-[[3-(4-piperidin-1-ylbutoxy)phenyl]methyl]-7-azaspiro[4.5]decan-4-ol
CID 165424125
(4R,5S)-7-[(E)-3-phenylprop-2-enyl]-7-azaspiro[4.5]decan-4-ol
CID 165422452
(3S,4R)-3-benzyl-3-(hydroxymethyl)-1-(4-phenylmethoxybutyl)piperidin-4-ol
CID 155497301
formic acid;(1S,5R)-3-(3-phenylmethoxypropyl)-3,9-diazabicyclo[3.3.2]decan-10-one
CID 154913094
7-benzyl-7-azaspiro[4.5]decan-10-ol
CID 82384805
4-(3-phenylmethoxypropyl)-1,4-thiazinane 1-oxide
CID 24728036
1,10-dimethyl-4-(3-phenylmethoxypropyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 70722921

Frequently Asked Questions

What is the IUPAC name of formic acid;(4R,5S)-7-(3-phenylmethoxypropyl)-7-azaspiro[4.5]decan-4-ol?
The IUPAC name of formic acid;(4R,5S)-7-(3-phenylmethoxypropyl)-7-azaspiro[4.5]decan-4-ol (CID 154918067) is formic acid;(4R,5S)-7-(3-phenylmethoxypropyl)-7-azaspiro[4.5]decan-4-ol.
What is the SMILES notation for formic acid;(4R,5S)-7-(3-phenylmethoxypropyl)-7-azaspiro[4.5]decan-4-ol?
The canonical SMILES for formic acid;(4R,5S)-7-(3-phenylmethoxypropyl)-7-azaspiro[4.5]decan-4-ol is O=CO.O[C@@H]1CCC[C@@]12CCCN(CCCOCc1ccccc1)C2.
What is the InChIKey of formic acid;(4R,5S)-7-(3-phenylmethoxypropyl)-7-azaspiro[4.5]decan-4-ol?
The InChIKey is MWDXRLHLGYFVPA-VOMIJIAVSA-N. The full InChI is InChI=1S/C19H29NO2.CH2O2/c21-18-9-4-10-19(18)11-5-12-20(16-19)13-6-14-22-15-17-7-2-1-3-8-17;2-1-3/h1-3,7-8,18,21H,4-6,9-16H2;1H,(H,2,3)/t18-,19+;/m1./s1.
What are the key properties of formic acid;(4R,5S)-7-(3-phenylmethoxypropyl)-7-azaspiro[4.5]decan-4-ol?
formic acid;(4R,5S)-7-(3-phenylmethoxypropyl)-7-azaspiro[4.5]decan-4-ol has a molecular weight of 349.47 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(4R,5S)-7-(3-phenylmethoxypropyl)-7-azaspiro[4.5]decan-4-ol is sourced from PubChem (CID 154918067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).