4-[3-(4-isocyanophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanoic acid

C18H21N3O4 — CID 20686989

IUPAC4-[3-(4-isocyanophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanoic acid
SMILES[C-]#[N+]c1ccc(N2CC3(CCN(CCCC(=O)O)CC3)OC2=O)cc1
InChIInChI=1S/C18H21N3O4/c1-19-14-4-6-15(7-5-14)21-13-18(25-17(21)24)8-11-20(12-9-18)10-2-3-16(22)23/h4-7H,2-3,8-13H2,(H,22,23)
InChIKeyCAXNUNQBQDOQRE-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.89
Rot. Bonds5

About 4-[3-(4-isocyanophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanoic acid

4-[3-(4-isocyanophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanoic acid (PubChem CID 20686989) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 4-[3-(4-isocyanophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-(4-isocyanophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanoic acid
PubChem CID20686989
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name4-[3-(4-isocyanophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanoic acid
SMILES[C-]#[N+]c1ccc(N2CC3(CCN(CCCC(=O)O)CC3)OC2=O)cc1
InChIInChI=1S/C18H21N3O4/c1-19-14-4-6-15(7-5-14)21-13-18(25-17(21)24)8-11-20(12-9-18)10-2-3-16(22)23/h4-7H,2-3,8-13H2,(H,22,23)
InChIKeyCAXNUNQBQDOQRE-UHFFFAOYSA-N
XLogP2.89
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-(4-isocyanophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanoic acid with MolForge

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Related Compounds

ethyl 4-[3-(4-cyanophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanoate
CID 23435705
ethyl 4-[3-(4-carbamimidoylphenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanoate
CID 23435669
4-[8-[2-[4-(2-fluoro-4-methylphenyl)-3,5-dimethylphenyl]ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 118963843
4-[8-[(3-bromo-4-chlorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 66765402
3-(4-aminophenyl)-1-oxa-3-azaspiro[4.4]nonan-2-one
CID 105490903
4-[8-[(7-chloro-1-propan-2-ylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 66765066
2-(5-oxo-4-oxa-6-azaspiro[2.4]heptan-6-yl)benzoic acid
CID 105492180
4-(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)butanoic acid
CID 82148983
4-[8-[[3-cyclopropyl-4-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 66765321
7-[2-(2-morpholin-4-ylethoxy)benzoyl]-3-phenyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 110151711
2-oxo-3-phenyl-1-oxa-3-azaspiro[4.5]decane-8-carboxamide
CID 152760313
9-(2,2-diphenylacetyl)-3-phenyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 132772541

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-isocyanophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanoic acid?
The IUPAC name of 4-[3-(4-isocyanophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanoic acid (CID 20686989) is 4-[3-(4-isocyanophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanoic acid.
What is the SMILES notation for 4-[3-(4-isocyanophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanoic acid?
The canonical SMILES for 4-[3-(4-isocyanophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanoic acid is [C-]#[N+]c1ccc(N2CC3(CCN(CCCC(=O)O)CC3)OC2=O)cc1.
What is the InChIKey of 4-[3-(4-isocyanophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanoic acid?
The InChIKey is CAXNUNQBQDOQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-19-14-4-6-15(7-5-14)21-13-18(25-17(21)24)8-11-20(12-9-18)10-2-3-16(22)23/h4-7H,2-3,8-13H2,(H,22,23).
What are the key properties of 4-[3-(4-isocyanophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanoic acid?
4-[3-(4-isocyanophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanoic acid has a molecular weight of 343.38 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-isocyanophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanoic acid is sourced from PubChem (CID 20686989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).