3-[[9-(cyclopentanecarbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methyl]benzoic acid;formic acid

C23H32N2O6 — CID 154911849

IUPAC3-[[9-(cyclopentanecarbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methyl]benzoic acid;formic acid
SMILESO=C(O)c1cccc(CN2CCOC3(CCN(C(=O)C4CCCC4)CC3)C2)c1.O=CO
InChIInChI=1S/C22H30N2O4.CH2O2/c25-20(18-5-1-2-6-18)24-10-8-22(9-11-24)16-23(12-13-28-22)15-17-4-3-7-19(14-17)21(26)27;2-1-3/h3-4,7,14,18H,1-2,5-6,8-13,15-16H2,(H,26,27);1H,(H,2,3)
InChIKeyRPPCOBKBFCBJLT-UHFFFAOYSA-N
MW432.52 g/mol
LogP2.47
Rot. Bonds4

About 3-[[9-(cyclopentanecarbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methyl]benzoic acid;formic acid

3-[[9-(cyclopentanecarbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methyl]benzoic acid;formic acid (PubChem CID 154911849) has the molecular formula C23H32N2O6 and a molecular weight of 432.52 g/mol. Its IUPAC name is 3-[[9-(cyclopentanecarbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methyl]benzoic acid;formic acid.

Molecular Properties

Compound Name3-[[9-(cyclopentanecarbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methyl]benzoic acid;formic acid
PubChem CID154911849
Molecular FormulaC23H32N2O6
Molecular Weight432.52 g/mol
Exact Mass432.23
IUPAC Name3-[[9-(cyclopentanecarbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methyl]benzoic acid;formic acid
SMILESO=C(O)c1cccc(CN2CCOC3(CCN(C(=O)C4CCCC4)CC3)C2)c1.O=CO
InChIInChI=1S/C22H30N2O4.CH2O2/c25-20(18-5-1-2-6-18)24-10-8-22(9-11-24)16-23(12-13-28-22)15-17-4-3-7-19(14-17)21(26)27;2-1-3/h3-4,7,14,18H,1-2,5-6,8-13,15-16H2,(H,26,27);1H,(H,2,3)
InChIKeyRPPCOBKBFCBJLT-UHFFFAOYSA-N
XLogP2.47
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-methylcyclohexyl)-[4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 131690248
[4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[(2S)-oxolan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155833466
3-[[(2R)-2-carbamoyl-2-methylmorpholin-4-yl]methyl]benzoic acid
CID 124945933
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
3-[[4-(2-cyclohexylacetyl)piperazin-1-yl]methyl]benzoic acid
CID 122028917
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
3-[(3,3-difluoropyrrolidin-1-yl)methyl]benzoic acid;hydrochloride
CID 137332046
cyclopent-3-en-1-yl-[4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 97450797
cyclohexyl-[9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone
CID 45238198
[4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 118742853
[(3R)-oxolan-3-yl]-[4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 97450798
3-[(4-hydroxy-3,3-dimethylpiperidin-1-yl)methyl]benzoic acid
CID 112747193

Frequently Asked Questions

What is the IUPAC name of 3-[[9-(cyclopentanecarbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methyl]benzoic acid;formic acid?
The IUPAC name of 3-[[9-(cyclopentanecarbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methyl]benzoic acid;formic acid (CID 154911849) is 3-[[9-(cyclopentanecarbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methyl]benzoic acid;formic acid.
What is the SMILES notation for 3-[[9-(cyclopentanecarbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methyl]benzoic acid;formic acid?
The canonical SMILES for 3-[[9-(cyclopentanecarbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methyl]benzoic acid;formic acid is O=C(O)c1cccc(CN2CCOC3(CCN(C(=O)C4CCCC4)CC3)C2)c1.O=CO.
What is the InChIKey of 3-[[9-(cyclopentanecarbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methyl]benzoic acid;formic acid?
The InChIKey is RPPCOBKBFCBJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4.CH2O2/c25-20(18-5-1-2-6-18)24-10-8-22(9-11-24)16-23(12-13-28-22)15-17-4-3-7-19(14-17)21(26)27;2-1-3/h3-4,7,14,18H,1-2,5-6,8-13,15-16H2,(H,26,27);1H,(H,2,3).
What are the key properties of 3-[[9-(cyclopentanecarbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methyl]benzoic acid;formic acid?
3-[[9-(cyclopentanecarbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methyl]benzoic acid;formic acid has a molecular weight of 432.52 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[9-(cyclopentanecarbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methyl]benzoic acid;formic acid is sourced from PubChem (CID 154911849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).