12-methyl-8-(3-methylbutyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one

C16H28N2O2 — CID 135332743

IUPAC12-methyl-8-(3-methylbutyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one
SMILESCC(C)CCN1CCC2(CC1)CN(C)C(=O)C1(CC1)O2
InChIInChI=1S/C16H28N2O2/c1-13(2)4-9-18-10-7-15(8-11-18)12-17(3)14(19)16(20-15)5-6-16/h13H,4-12H2,1-3H3
InChIKeyCVTUUWJIVISLDG-UHFFFAOYSA-N
MW280.41 g/mol
LogP1.89
Rot. Bonds3

About 12-methyl-8-(3-methylbutyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one

12-methyl-8-(3-methylbutyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one (PubChem CID 135332743) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 12-methyl-8-(3-methylbutyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one.

Molecular Properties

Compound Name12-methyl-8-(3-methylbutyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one
PubChem CID135332743
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name12-methyl-8-(3-methylbutyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one
SMILESCC(C)CCN1CCC2(CC1)CN(C)C(=O)C1(CC1)O2
InChIInChI=1S/C16H28N2O2/c1-13(2)4-9-18-10-7-15(8-11-18)12-17(3)14(19)16(20-15)5-6-16/h13H,4-12H2,1-3H3
InChIKeyCVTUUWJIVISLDG-UHFFFAOYSA-N
XLogP1.89
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 135332689
US10927128, Example 1
CID 135332692
US10927128, Example 10
CID 135332699
US10927128, Example 60
CID 135332708
US10927128, Example 2
CID 135332709
US10927128, Example 59
CID 135332721
US10927128, Example 44
CID 135332744
US10927128, Example 15
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US10927128, Example 56
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US10927128, Example 53
CID 135332757
US10927128, Example 58
CID 135332786

Frequently Asked Questions

What is the IUPAC name of 12-methyl-8-(3-methylbutyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one?
The IUPAC name of 12-methyl-8-(3-methylbutyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one (CID 135332743) is 12-methyl-8-(3-methylbutyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one.
What is the SMILES notation for 12-methyl-8-(3-methylbutyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one?
The canonical SMILES for 12-methyl-8-(3-methylbutyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one is CC(C)CCN1CCC2(CC1)CN(C)C(=O)C1(CC1)O2.
What is the InChIKey of 12-methyl-8-(3-methylbutyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one?
The InChIKey is CVTUUWJIVISLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-13(2)4-9-18-10-7-15(8-11-18)12-17(3)14(19)16(20-15)5-6-16/h13H,4-12H2,1-3H3.
What are the key properties of 12-methyl-8-(3-methylbutyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one?
12-methyl-8-(3-methylbutyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one has a molecular weight of 280.41 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-8-(3-methylbutyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one is sourced from PubChem (CID 135332743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).