formic acid;(4R,5R)-4-methoxy-7-[(2-methoxy-4-methylphenyl)methyl]-7-azaspiro[4.5]decane

C20H31NO4 — CID 154918113

IUPACformic acid;(4R,5R)-4-methoxy-7-[(2-methoxy-4-methylphenyl)methyl]-7-azaspiro[4.5]decane
SMILESCOc1cc(C)ccc1CN1CCC[C@]2(CCC[C@H]2OC)C1.O=CO
InChIInChI=1S/C19H29NO2.CH2O2/c1-15-7-8-16(17(12-15)21-2)13-20-11-5-10-19(14-20)9-4-6-18(19)22-3;2-1-3/h7-8,12,18H,4-6,9-11,13-14H2,1-3H3;1H,(H,2,3)/t18-,19-;/m1./s1
InChIKeyKGZYJPUPHXOGJX-STYNFMPRSA-N
MW349.47 g/mol
LogP3.49
Rot. Bonds4

About formic acid;(4R,5R)-4-methoxy-7-[(2-methoxy-4-methylphenyl)methyl]-7-azaspiro[4.5]decane

formic acid;(4R,5R)-4-methoxy-7-[(2-methoxy-4-methylphenyl)methyl]-7-azaspiro[4.5]decane (PubChem CID 154918113) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is formic acid;(4R,5R)-4-methoxy-7-[(2-methoxy-4-methylphenyl)methyl]-7-azaspiro[4.5]decane.

Molecular Properties

Compound Nameformic acid;(4R,5R)-4-methoxy-7-[(2-methoxy-4-methylphenyl)methyl]-7-azaspiro[4.5]decane
PubChem CID154918113
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Nameformic acid;(4R,5R)-4-methoxy-7-[(2-methoxy-4-methylphenyl)methyl]-7-azaspiro[4.5]decane
SMILESCOc1cc(C)ccc1CN1CCC[C@]2(CCC[C@H]2OC)C1.O=CO
InChIInChI=1S/C19H29NO2.CH2O2/c1-15-7-8-16(17(12-15)21-2)13-20-11-5-10-19(14-20)9-4-6-18(19)22-3;2-1-3/h7-8,12,18H,4-6,9-11,13-14H2,1-3H3;1H,(H,2,3)/t18-,19-;/m1./s1
InChIKeyKGZYJPUPHXOGJX-STYNFMPRSA-N
XLogP3.49
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R,5R)-7-[(2-chloro-4-methylphenyl)methyl]-4-methoxy-7-azaspiro[4.5]decane
CID 135105810
(4R,5R)-7-[(4-fluoro-2-methoxyphenyl)methyl]-7-azaspiro[4.5]decan-4-ol
CID 165424895
(4R,5R)-7-[(3,4-dimethylphenyl)methyl]-4-methoxy-7-azaspiro[4.5]decane
CID 135089438
(4R,5R)-7-[(2-chloro-5-fluorophenyl)methyl]-4-methoxy-7-azaspiro[4.5]decane
CID 135091609
(4R,5R)-4-methoxy-7-[[4-(3-methylphenyl)phenyl]methyl]-7-azaspiro[4.5]decane
CID 166619064
3-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]methyl]-1-methylpyridin-2-one
CID 165421706
(4R,5S)-4-methoxy-7-(2-methoxy-4-methylphenyl)sulfonyl-7-azaspiro[4.5]decane
CID 135108128
(4R,5R)-7-[(5-ethylthiophen-2-yl)methyl]-4-methoxy-7-azaspiro[4.5]decane
CID 135105548
8-[[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]methyl]quinoline
CID 165423233
(4R,5R)-7-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-4-methoxy-7-azaspiro[4.5]decane
CID 165424063
formic acid;1-[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-2-piperidin-1-ylethanone
CID 154917887
2-(3-hydroxypropyl)-8-[(2-methoxy-4-methylphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70755739

Frequently Asked Questions

What is the IUPAC name of formic acid;(4R,5R)-4-methoxy-7-[(2-methoxy-4-methylphenyl)methyl]-7-azaspiro[4.5]decane?
The IUPAC name of formic acid;(4R,5R)-4-methoxy-7-[(2-methoxy-4-methylphenyl)methyl]-7-azaspiro[4.5]decane (CID 154918113) is formic acid;(4R,5R)-4-methoxy-7-[(2-methoxy-4-methylphenyl)methyl]-7-azaspiro[4.5]decane.
What is the SMILES notation for formic acid;(4R,5R)-4-methoxy-7-[(2-methoxy-4-methylphenyl)methyl]-7-azaspiro[4.5]decane?
The canonical SMILES for formic acid;(4R,5R)-4-methoxy-7-[(2-methoxy-4-methylphenyl)methyl]-7-azaspiro[4.5]decane is COc1cc(C)ccc1CN1CCC[C@]2(CCC[C@H]2OC)C1.O=CO.
What is the InChIKey of formic acid;(4R,5R)-4-methoxy-7-[(2-methoxy-4-methylphenyl)methyl]-7-azaspiro[4.5]decane?
The InChIKey is KGZYJPUPHXOGJX-STYNFMPRSA-N. The full InChI is InChI=1S/C19H29NO2.CH2O2/c1-15-7-8-16(17(12-15)21-2)13-20-11-5-10-19(14-20)9-4-6-18(19)22-3;2-1-3/h7-8,12,18H,4-6,9-11,13-14H2,1-3H3;1H,(H,2,3)/t18-,19-;/m1./s1.
What are the key properties of formic acid;(4R,5R)-4-methoxy-7-[(2-methoxy-4-methylphenyl)methyl]-7-azaspiro[4.5]decane?
formic acid;(4R,5R)-4-methoxy-7-[(2-methoxy-4-methylphenyl)methyl]-7-azaspiro[4.5]decane has a molecular weight of 349.47 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(4R,5R)-4-methoxy-7-[(2-methoxy-4-methylphenyl)methyl]-7-azaspiro[4.5]decane is sourced from PubChem (CID 154918113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).