2,2-dibutyl-7,7,9,9-tetramethyl-3-(oxiran-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-4-one

C22H40N2O3 — CID 151608784

IUPAC2,2-dibutyl-7,7,9,9-tetramethyl-3-(oxiran-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-4-one
SMILESCCCCC1(CCCC)OC2(CC(C)(C)NC(C)(C)C2)C(=O)N1CC1CO1
InChIInChI=1S/C22H40N2O3/c1-7-9-11-22(12-10-8-2)24(13-17-14-26-17)18(25)21(27-22)15-19(3,4)23-20(5,6)16-21/h17,23H,7-16H2,1-6H3
InChIKeyQMAVKBXHQZYKMC-UHFFFAOYSA-N
MW380.57 g/mol
LogP4.00
Rot. Bonds8

About 2,2-dibutyl-7,7,9,9-tetramethyl-3-(oxiran-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-4-one

2,2-dibutyl-7,7,9,9-tetramethyl-3-(oxiran-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-4-one (PubChem CID 151608784) has the molecular formula C22H40N2O3 and a molecular weight of 380.57 g/mol. Its IUPAC name is 2,2-dibutyl-7,7,9,9-tetramethyl-3-(oxiran-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name2,2-dibutyl-7,7,9,9-tetramethyl-3-(oxiran-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-4-one
PubChem CID151608784
Molecular FormulaC22H40N2O3
Molecular Weight380.57 g/mol
Exact Mass380.30
IUPAC Name2,2-dibutyl-7,7,9,9-tetramethyl-3-(oxiran-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-4-one
SMILESCCCCC1(CCCC)OC2(CC(C)(C)NC(C)(C)C2)C(=O)N1CC1CO1
InChIInChI=1S/C22H40N2O3/c1-7-9-11-22(12-10-8-2)24(13-17-14-26-17)18(25)21(27-22)15-19(3,4)23-20(5,6)16-21/h17,23H,7-16H2,1-6H3
InChIKeyQMAVKBXHQZYKMC-UHFFFAOYSA-N
XLogP4.00
TPSA54.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.57
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dibutyl-7,7,9,9-tetramethyl-3-(oxiran-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-4-one?
The IUPAC name of 2,2-dibutyl-7,7,9,9-tetramethyl-3-(oxiran-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-4-one (CID 151608784) is 2,2-dibutyl-7,7,9,9-tetramethyl-3-(oxiran-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-4-one.
What is the SMILES notation for 2,2-dibutyl-7,7,9,9-tetramethyl-3-(oxiran-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-4-one?
The canonical SMILES for 2,2-dibutyl-7,7,9,9-tetramethyl-3-(oxiran-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-4-one is CCCCC1(CCCC)OC2(CC(C)(C)NC(C)(C)C2)C(=O)N1CC1CO1.
What is the InChIKey of 2,2-dibutyl-7,7,9,9-tetramethyl-3-(oxiran-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-4-one?
The InChIKey is QMAVKBXHQZYKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2O3/c1-7-9-11-22(12-10-8-2)24(13-17-14-26-17)18(25)21(27-22)15-19(3,4)23-20(5,6)16-21/h17,23H,7-16H2,1-6H3.
What are the key properties of 2,2-dibutyl-7,7,9,9-tetramethyl-3-(oxiran-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-4-one?
2,2-dibutyl-7,7,9,9-tetramethyl-3-(oxiran-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-4-one has a molecular weight of 380.57 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibutyl-7,7,9,9-tetramethyl-3-(oxiran-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-4-one is sourced from PubChem (CID 151608784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).