9-[4-(4-methylphenyl)-4-oxobutyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C19H26N2O3 — CID 20522040

IUPAC9-[4-(4-methylphenyl)-4-oxobutyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCc1ccc(C(=O)CCCN2CCC3(CC2)CNC(=O)CO3)cc1
InChIInChI=1S/C19H26N2O3/c1-15-4-6-16(7-5-15)17(22)3-2-10-21-11-8-19(9-12-21)14-20-18(23)13-24-19/h4-7H,2-3,8-14H2,1H3,(H,20,23)
InChIKeyBHVGSBNXBUKLBO-UHFFFAOYSA-N
MW330.43 g/mol
LogP1.94
Rot. Bonds5

About 9-[4-(4-methylphenyl)-4-oxobutyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

9-[4-(4-methylphenyl)-4-oxobutyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 20522040) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 9-[4-(4-methylphenyl)-4-oxobutyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[4-(4-methylphenyl)-4-oxobutyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID20522040
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name9-[4-(4-methylphenyl)-4-oxobutyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCc1ccc(C(=O)CCCN2CCC3(CC2)CNC(=O)CO3)cc1
InChIInChI=1S/C19H26N2O3/c1-15-4-6-16(7-5-15)17(22)3-2-10-21-11-8-19(9-12-21)14-20-18(23)13-24-19/h4-7H,2-3,8-14H2,1H3,(H,20,23)
InChIKeyBHVGSBNXBUKLBO-UHFFFAOYSA-N
XLogP1.94
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(4-methylphenyl)-4-oxobutyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[4-(4-methylphenyl)-4-oxobutyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 20522040) is 9-[4-(4-methylphenyl)-4-oxobutyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[4-(4-methylphenyl)-4-oxobutyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[4-(4-methylphenyl)-4-oxobutyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is Cc1ccc(C(=O)CCCN2CCC3(CC2)CNC(=O)CO3)cc1.
What is the InChIKey of 9-[4-(4-methylphenyl)-4-oxobutyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is BHVGSBNXBUKLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-15-4-6-16(7-5-15)17(22)3-2-10-21-11-8-19(9-12-21)14-20-18(23)13-24-19/h4-7H,2-3,8-14H2,1H3,(H,20,23).
What are the key properties of 9-[4-(4-methylphenyl)-4-oxobutyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-[4-(4-methylphenyl)-4-oxobutyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 330.43 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(4-methylphenyl)-4-oxobutyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 20522040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).