2-(chloromethyl)oxirane;2,2,4,4-tetramethyl-7-oxa-3,17-diazadispiro[5.1.88.26]octadecan-18-one

C22H39ClN2O3 — CID 159242230

IUPAC2-(chloromethyl)oxirane;2,2,4,4-tetramethyl-7-oxa-3,17-diazadispiro[5.1.88.26]octadecan-18-one
SMILESCC1(C)CC2(CC(C)(C)N1)OC1(CCCCCCCC1)NC2=O.ClCC1CO1
InChIInChI=1S/C19H34N2O2.C3H5ClO/c1-16(2)13-18(14-17(3,4)21-16)15(22)20-19(23-18)11-9-7-5-6-8-10-12-19;4-1-3-2-5-3/h21H,5-14H2,1-4H3,(H,20,22);3H,1-2H2
InChIKeyKUFVQWVTKUJCAY-UHFFFAOYSA-N
MW415.02 g/mol
LogP4.27
Rot. Bonds1

About 2-(chloromethyl)oxirane;2,2,4,4-tetramethyl-7-oxa-3,17-diazadispiro[5.1.88.26]octadecan-18-one

2-(chloromethyl)oxirane;2,2,4,4-tetramethyl-7-oxa-3,17-diazadispiro[5.1.88.26]octadecan-18-one (PubChem CID 159242230) has the molecular formula C22H39ClN2O3 and a molecular weight of 415.02 g/mol. Its IUPAC name is 2-(chloromethyl)oxirane;2,2,4,4-tetramethyl-7-oxa-3,17-diazadispiro[5.1.88.26]octadecan-18-one.

Molecular Properties

Compound Name2-(chloromethyl)oxirane;2,2,4,4-tetramethyl-7-oxa-3,17-diazadispiro[5.1.88.26]octadecan-18-one
PubChem CID159242230
Molecular FormulaC22H39ClN2O3
Molecular Weight415.02 g/mol
Exact Mass414.26
IUPAC Name2-(chloromethyl)oxirane;2,2,4,4-tetramethyl-7-oxa-3,17-diazadispiro[5.1.88.26]octadecan-18-one
SMILESCC1(C)CC2(CC(C)(C)N1)OC1(CCCCCCCC1)NC2=O.ClCC1CO1
InChIInChI=1S/C19H34N2O2.C3H5ClO/c1-16(2)13-18(14-17(3,4)21-16)15(22)20-19(23-18)11-9-7-5-6-8-10-12-19;4-1-3-2-5-3/h21H,5-14H2,1-4H3,(H,20,22);3H,1-2H2
InChIKeyKUFVQWVTKUJCAY-UHFFFAOYSA-N
XLogP4.27
TPSA62.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.02
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclohexane;2,2,4,4,10,10,12,12-octamethyl-7-oxa-3,14-diaza-11-azanidadispiro[5.1.58.26]pentadecan-15-one;uranium(2+)
CID 161497400
3-(2-hydroxyethyl)-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one
CID 57108976
2,2-diethyl-7,7,9,9-tetramethyl-1-oxa-3,8-diazaspiro[4.5]decan-4-one
CID 6454848
2,7,7,9,9-pentamethyl-2-propan-2-yl-1-oxa-3,8-diazaspiro[4.5]decan-4-one
CID 57199383
N,N'-dimethyl-N'-[2-[methyl-[3-(methylamino)propyl]amino]ethyl]propane-1,3-diamine;N-[6-[formyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]hexyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)formamide;3-methyl-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidine-2,5-dione;2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one
CID 90812750
2,2-dibutyl-7,7,9,9-tetramethyl-3-(oxiran-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-4-one
CID 151608784
3,3-bis(2,7,7,9,9-pentamethyl-4-oxo-1-oxa-3,8-diazaspiro[4.5]decan-2-yl)-1,4-dioxane-2-carboxylic acid
CID 151434965
4,4,5,5-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one
CID 18757088
2-(chloro(113C)methyl)(2,3-13C2)oxirane
CID 76973011
14-butyl-9,9,11,11-tetramethyl-6-oxa-10,14-diazadispiro[4.1.57.25]tetradecan-13-one
CID 151784181
dodecyl 3-(3-methoxy-2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate;3-methoxy-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one
CID 91129285
6-(chloromethyl)-3,3-dimethyloxan-2-one
CID 102192933

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)oxirane;2,2,4,4-tetramethyl-7-oxa-3,17-diazadispiro[5.1.88.26]octadecan-18-one?
The IUPAC name of 2-(chloromethyl)oxirane;2,2,4,4-tetramethyl-7-oxa-3,17-diazadispiro[5.1.88.26]octadecan-18-one (CID 159242230) is 2-(chloromethyl)oxirane;2,2,4,4-tetramethyl-7-oxa-3,17-diazadispiro[5.1.88.26]octadecan-18-one.
What is the SMILES notation for 2-(chloromethyl)oxirane;2,2,4,4-tetramethyl-7-oxa-3,17-diazadispiro[5.1.88.26]octadecan-18-one?
The canonical SMILES for 2-(chloromethyl)oxirane;2,2,4,4-tetramethyl-7-oxa-3,17-diazadispiro[5.1.88.26]octadecan-18-one is CC1(C)CC2(CC(C)(C)N1)OC1(CCCCCCCC1)NC2=O.ClCC1CO1.
What is the InChIKey of 2-(chloromethyl)oxirane;2,2,4,4-tetramethyl-7-oxa-3,17-diazadispiro[5.1.88.26]octadecan-18-one?
The InChIKey is KUFVQWVTKUJCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2O2.C3H5ClO/c1-16(2)13-18(14-17(3,4)21-16)15(22)20-19(23-18)11-9-7-5-6-8-10-12-19;4-1-3-2-5-3/h21H,5-14H2,1-4H3,(H,20,22);3H,1-2H2.
What are the key properties of 2-(chloromethyl)oxirane;2,2,4,4-tetramethyl-7-oxa-3,17-diazadispiro[5.1.88.26]octadecan-18-one?
2-(chloromethyl)oxirane;2,2,4,4-tetramethyl-7-oxa-3,17-diazadispiro[5.1.88.26]octadecan-18-one has a molecular weight of 415.02 g/mol, XLogP of 4.27, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)oxirane;2,2,4,4-tetramethyl-7-oxa-3,17-diazadispiro[5.1.88.26]octadecan-18-one is sourced from PubChem (CID 159242230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).