formic acid;3-[4-(3-methoxybenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propanoic acid

C20H28N2O7 — CID 154915813

IUPACformic acid;3-[4-(3-methoxybenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propanoic acid
SMILESCOc1cccc(C(=O)N2CCOC3(CCN(CCC(=O)O)CC3)C2)c1.O=CO
InChIInChI=1S/C19H26N2O5.CH2O2/c1-25-16-4-2-3-15(13-16)18(24)21-11-12-26-19(14-21)6-9-20(10-7-19)8-5-17(22)23;2-1-3/h2-4,13H,5-12,14H2,1H3,(H,22,23);1H,(H,2,3)
InChIKeyVTJLZWBXQRUSRK-UHFFFAOYSA-N
MW408.45 g/mol
LogP1.18
Rot. Bonds5

About formic acid;3-[4-(3-methoxybenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propanoic acid

formic acid;3-[4-(3-methoxybenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propanoic acid (PubChem CID 154915813) has the molecular formula C20H28N2O7 and a molecular weight of 408.45 g/mol. Its IUPAC name is formic acid;3-[4-(3-methoxybenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propanoic acid.

Molecular Properties

Compound Nameformic acid;3-[4-(3-methoxybenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propanoic acid
PubChem CID154915813
Molecular FormulaC20H28N2O7
Molecular Weight408.45 g/mol
Exact Mass408.19
IUPAC Nameformic acid;3-[4-(3-methoxybenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propanoic acid
SMILESCOc1cccc(C(=O)N2CCOC3(CCN(CCC(=O)O)CC3)C2)c1.O=CO
InChIInChI=1S/C19H26N2O5.CH2O2/c1-25-16-4-2-3-15(13-16)18(24)21-11-12-26-19(14-21)6-9-20(10-7-19)8-5-17(22)23;2-1-3/h2-4,13H,5-12,14H2,1H3,(H,22,23);1H,(H,2,3)
InChIKeyVTJLZWBXQRUSRK-UHFFFAOYSA-N
XLogP1.18
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-methoxyphenyl)-[9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone
CID 118562293
[9-[(3-methoxyphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone
CID 155878851
(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(3-methoxyphenyl)methanone
CID 91917960
formic acid;(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-pyridin-4-ylmethanone
CID 154919240
9-(3-methoxybenzoyl)-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155986041
(3S)-1-(3-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 95020177
(4-fluoro-3-methoxyphenyl)-[9-(1H-imidazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;formic acid
CID 154913134
(3-methoxyphenyl)-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone
CID 134078666
1-[(5R,9S)-2-(3-methoxybenzoyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one
CID 97476789
N-[3-[2-(4-benzoyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]methanesulfonamide
CID 118562470
phenyl-[9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone
CID 97372283
3-[4-(3-methoxybenzoyl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980904

Frequently Asked Questions

What is the IUPAC name of formic acid;3-[4-(3-methoxybenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propanoic acid?
The IUPAC name of formic acid;3-[4-(3-methoxybenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propanoic acid (CID 154915813) is formic acid;3-[4-(3-methoxybenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propanoic acid.
What is the SMILES notation for formic acid;3-[4-(3-methoxybenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propanoic acid?
The canonical SMILES for formic acid;3-[4-(3-methoxybenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propanoic acid is COc1cccc(C(=O)N2CCOC3(CCN(CCC(=O)O)CC3)C2)c1.O=CO.
What is the InChIKey of formic acid;3-[4-(3-methoxybenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propanoic acid?
The InChIKey is VTJLZWBXQRUSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5.CH2O2/c1-25-16-4-2-3-15(13-16)18(24)21-11-12-26-19(14-21)6-9-20(10-7-19)8-5-17(22)23;2-1-3/h2-4,13H,5-12,14H2,1H3,(H,22,23);1H,(H,2,3).
What are the key properties of formic acid;3-[4-(3-methoxybenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propanoic acid?
formic acid;3-[4-(3-methoxybenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propanoic acid has a molecular weight of 408.45 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;3-[4-(3-methoxybenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propanoic acid is sourced from PubChem (CID 154915813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).