4-imino-7,7-dimethyl-1-prop-2-ynyl-8-oxa-1,3-diazaspiro[4.5]decan-2-one

C12H17N3O2 — CID 138389975

IUPAC4-imino-7,7-dimethyl-1-prop-2-ynyl-8-oxa-1,3-diazaspiro[4.5]decan-2-one
SMILES[H]/N=C1\NC(=O)N(CC#C)C12CCOC(C)(C)C2
InChIInChI=1S/C12H17N3O2/c1-4-6-15-10(16)14-9(13)12(15)5-7-17-11(2,3)8-12/h1H,5-8H2,2-3H3,(H2,13,14,16)
InChIKeyIWZYMPUBHULRPO-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.95
Rot. Bonds1

About 4-imino-7,7-dimethyl-1-prop-2-ynyl-8-oxa-1,3-diazaspiro[4.5]decan-2-one

4-imino-7,7-dimethyl-1-prop-2-ynyl-8-oxa-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 138389975) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 4-imino-7,7-dimethyl-1-prop-2-ynyl-8-oxa-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name4-imino-7,7-dimethyl-1-prop-2-ynyl-8-oxa-1,3-diazaspiro[4.5]decan-2-one
PubChem CID138389975
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name4-imino-7,7-dimethyl-1-prop-2-ynyl-8-oxa-1,3-diazaspiro[4.5]decan-2-one
SMILES[H]/N=C1\NC(=O)N(CC#C)C12CCOC(C)(C)C2
InChIInChI=1S/C12H17N3O2/c1-4-6-15-10(16)14-9(13)12(15)5-7-17-11(2,3)8-12/h1H,5-8H2,2-3H3,(H2,13,14,16)
InChIKeyIWZYMPUBHULRPO-UHFFFAOYSA-N
XLogP0.95
TPSA65.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-imino-1,7,7-trimethyl-8-oxa-1,3-diazaspiro[4.5]decan-2-one
CID 138388521
4-imino-7,7-dimethyl-1-propan-2-yl-8-oxa-1,3-diazaspiro[4.5]decan-2-one
CID 138390786
5-cyclopropyl-4-imino-5-(methoxymethyl)-1-prop-2-ynylimidazolidin-2-one
CID 138391167
4-imino-1-propyl-8-oxa-1,3-diazaspiro[4.5]decan-2-one
CID 138389399
4-imino-8,8-dimethyl-1-prop-2-enyl-1,3-diazaspiro[4.4]nonan-2-one
CID 138391195
1-ethyl-4-imino-1,3-diazaspiro[4.5]decan-2-one
CID 138390452
4-imino-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decan-2-one
CID 138388776
5-benzyl-5-ethyl-4-imino-1-prop-2-ynylimidazolidin-2-one
CID 138390505
4'-imino-6-methoxy-1'-prop-2-ynylspiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2'-one
CID 138390965
4-imino-8-methyl-1-propyl-1,3,8-triazaspiro[4.5]decan-2-one
CID 138388849
2-imino-7,7-dimethyl-8-oxa-1-thia-3-azaspiro[4.5]decan-4-one
CID 143147006
1-(cyclopropylmethyl)-4-imino-5,5-dimethylimidazolidin-2-one
CID 138391112

Frequently Asked Questions

What is the IUPAC name of 4-imino-7,7-dimethyl-1-prop-2-ynyl-8-oxa-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 4-imino-7,7-dimethyl-1-prop-2-ynyl-8-oxa-1,3-diazaspiro[4.5]decan-2-one (CID 138389975) is 4-imino-7,7-dimethyl-1-prop-2-ynyl-8-oxa-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 4-imino-7,7-dimethyl-1-prop-2-ynyl-8-oxa-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 4-imino-7,7-dimethyl-1-prop-2-ynyl-8-oxa-1,3-diazaspiro[4.5]decan-2-one is [H]/N=C1\NC(=O)N(CC#C)C12CCOC(C)(C)C2.
What is the InChIKey of 4-imino-7,7-dimethyl-1-prop-2-ynyl-8-oxa-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is IWZYMPUBHULRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-4-6-15-10(16)14-9(13)12(15)5-7-17-11(2,3)8-12/h1H,5-8H2,2-3H3,(H2,13,14,16).
What are the key properties of 4-imino-7,7-dimethyl-1-prop-2-ynyl-8-oxa-1,3-diazaspiro[4.5]decan-2-one?
4-imino-7,7-dimethyl-1-prop-2-ynyl-8-oxa-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 235.29 g/mol, XLogP of 0.95, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imino-7,7-dimethyl-1-prop-2-ynyl-8-oxa-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 138389975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).