1-[(2R,4S)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-1,3-diazinan-2-one

C17H32N2O2 — CID 174181874

IUPAC1-[(2R,4S)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-1,3-diazinan-2-one
SMILESCC(C)(C)CC1O[C@@H](N2CCCNC2=O)C[C@H]1C(C)(C)C
InChIInChI=1S/C17H32N2O2/c1-16(2,3)11-13-12(17(4,5)6)10-14(21-13)19-9-7-8-18-15(19)20/h12-14H,7-11H2,1-6H3,(H,18,20)/t12-,13?,14-/m1/s1
InChIKeyNVKJLTLFJSBRRO-WYAMFQBQSA-N
MW296.46 g/mol
LogP3.62
Rot. Bonds2

About 1-[(2R,4S)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-1,3-diazinan-2-one

1-[(2R,4S)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-1,3-diazinan-2-one (PubChem CID 174181874) has the molecular formula C17H32N2O2 and a molecular weight of 296.46 g/mol. Its IUPAC name is 1-[(2R,4S)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[(2R,4S)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-1,3-diazinan-2-one
PubChem CID174181874
Molecular FormulaC17H32N2O2
Molecular Weight296.46 g/mol
Exact Mass296.25
IUPAC Name1-[(2R,4S)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-1,3-diazinan-2-one
SMILESCC(C)(C)CC1O[C@@H](N2CCCNC2=O)C[C@H]1C(C)(C)C
InChIInChI=1S/C17H32N2O2/c1-16(2,3)11-13-12(17(4,5)6)10-14(21-13)19-9-7-8-18-15(19)20/h12-14H,7-11H2,1-6H3,(H,18,20)/t12-,13?,14-/m1/s1
InChIKeyNVKJLTLFJSBRRO-WYAMFQBQSA-N
XLogP3.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-1,3-diazinan-2-one?
The IUPAC name of 1-[(2R,4S)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-1,3-diazinan-2-one (CID 174181874) is 1-[(2R,4S)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-1,3-diazinan-2-one.
What is the SMILES notation for 1-[(2R,4S)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-1,3-diazinan-2-one?
The canonical SMILES for 1-[(2R,4S)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-1,3-diazinan-2-one is CC(C)(C)CC1O[C@@H](N2CCCNC2=O)C[C@H]1C(C)(C)C.
What is the InChIKey of 1-[(2R,4S)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-1,3-diazinan-2-one?
The InChIKey is NVKJLTLFJSBRRO-WYAMFQBQSA-N. The full InChI is InChI=1S/C17H32N2O2/c1-16(2,3)11-13-12(17(4,5)6)10-14(21-13)19-9-7-8-18-15(19)20/h12-14H,7-11H2,1-6H3,(H,18,20)/t12-,13?,14-/m1/s1.
What are the key properties of 1-[(2R,4S)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-1,3-diazinan-2-one?
1-[(2R,4S)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-1,3-diazinan-2-one has a molecular weight of 296.46 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-1,3-diazinan-2-one is sourced from PubChem (CID 174181874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).