4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azaspiro[5.5]undecan-9-yl]but-3-enoic acid

C19H31NO4 — CID 171485096

IUPAC4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azaspiro[5.5]undecan-9-yl]but-3-enoic acid
SMILESCC(C)(C)OC(=O)N1CCC2(CCC(C=CCC(=O)O)CC2)CC1
InChIInChI=1S/C19H31NO4/c1-18(2,3)24-17(23)20-13-11-19(12-14-20)9-7-15(8-10-19)5-4-6-16(21)22/h4-5,15H,6-14H2,1-3H3,(H,21,22)
InChIKeyXBVFAQLHTPZMRL-UHFFFAOYSA-N
MW337.46 g/mol
LogP4.22
Rot. Bonds3

About 4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azaspiro[5.5]undecan-9-yl]but-3-enoic acid

4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azaspiro[5.5]undecan-9-yl]but-3-enoic acid (PubChem CID 171485096) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is 4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azaspiro[5.5]undecan-9-yl]but-3-enoic acid.

Molecular Properties

Compound Name4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azaspiro[5.5]undecan-9-yl]but-3-enoic acid
PubChem CID171485096
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Name4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azaspiro[5.5]undecan-9-yl]but-3-enoic acid
SMILESCC(C)(C)OC(=O)N1CCC2(CCC(C=CCC(=O)O)CC2)CC1
InChIInChI=1S/C19H31NO4/c1-18(2,3)24-17(23)20-13-11-19(12-14-20)9-7-15(8-10-19)5-4-6-16(21)22/h4-5,15H,6-14H2,1-3H3,(H,21,22)
InChIKeyXBVFAQLHTPZMRL-UHFFFAOYSA-N
XLogP4.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azaspiro[5.5]undecan-9-yl]but-3-enoic acid?
The IUPAC name of 4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azaspiro[5.5]undecan-9-yl]but-3-enoic acid (CID 171485096) is 4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azaspiro[5.5]undecan-9-yl]but-3-enoic acid.
What is the SMILES notation for 4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azaspiro[5.5]undecan-9-yl]but-3-enoic acid?
The canonical SMILES for 4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azaspiro[5.5]undecan-9-yl]but-3-enoic acid is CC(C)(C)OC(=O)N1CCC2(CCC(C=CCC(=O)O)CC2)CC1.
What is the InChIKey of 4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azaspiro[5.5]undecan-9-yl]but-3-enoic acid?
The InChIKey is XBVFAQLHTPZMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO4/c1-18(2,3)24-17(23)20-13-11-19(12-14-20)9-7-15(8-10-19)5-4-6-16(21)22/h4-5,15H,6-14H2,1-3H3,(H,21,22).
What are the key properties of 4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azaspiro[5.5]undecan-9-yl]but-3-enoic acid?
4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azaspiro[5.5]undecan-9-yl]but-3-enoic acid has a molecular weight of 337.46 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azaspiro[5.5]undecan-9-yl]but-3-enoic acid is sourced from PubChem (CID 171485096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).