2,2-dimethylpropyl (3S)-3-hydroxydiazinane-3-carboxylate

C10H20N2O3 — CID 163574414

IUPAC2,2-dimethylpropyl (3S)-3-hydroxydiazinane-3-carboxylate
SMILESCC(C)(C)COC(=O)[C@@]1(O)CCCNN1
InChIInChI=1S/C10H20N2O3/c1-9(2,3)7-15-8(13)10(14)5-4-6-11-12-10/h11-12,14H,4-7H2,1-3H3/t10-/m0/s1
InChIKeyGCEXTQXUNVIRFX-JTQLQIEISA-N
MW216.28 g/mol
LogP0.15
Rot. Bonds2

About 2,2-dimethylpropyl (3S)-3-hydroxydiazinane-3-carboxylate

2,2-dimethylpropyl (3S)-3-hydroxydiazinane-3-carboxylate (PubChem CID 163574414) has the molecular formula C10H20N2O3 and a molecular weight of 216.28 g/mol. Its IUPAC name is 2,2-dimethylpropyl (3S)-3-hydroxydiazinane-3-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropyl (3S)-3-hydroxydiazinane-3-carboxylate
PubChem CID163574414
Molecular FormulaC10H20N2O3
Molecular Weight216.28 g/mol
Exact Mass216.15
IUPAC Name2,2-dimethylpropyl (3S)-3-hydroxydiazinane-3-carboxylate
SMILESCC(C)(C)COC(=O)[C@@]1(O)CCCNN1
InChIInChI=1S/C10H20N2O3/c1-9(2,3)7-15-8(13)10(14)5-4-6-11-12-10/h11-12,14H,4-7H2,1-3H3/t10-/m0/s1
InChIKeyGCEXTQXUNVIRFX-JTQLQIEISA-N
XLogP0.15
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl (3S)-3-hydroxydiazinane-3-carboxylate?
The IUPAC name of 2,2-dimethylpropyl (3S)-3-hydroxydiazinane-3-carboxylate (CID 163574414) is 2,2-dimethylpropyl (3S)-3-hydroxydiazinane-3-carboxylate.
What is the SMILES notation for 2,2-dimethylpropyl (3S)-3-hydroxydiazinane-3-carboxylate?
The canonical SMILES for 2,2-dimethylpropyl (3S)-3-hydroxydiazinane-3-carboxylate is CC(C)(C)COC(=O)[C@@]1(O)CCCNN1.
What is the InChIKey of 2,2-dimethylpropyl (3S)-3-hydroxydiazinane-3-carboxylate?
The InChIKey is GCEXTQXUNVIRFX-JTQLQIEISA-N. The full InChI is InChI=1S/C10H20N2O3/c1-9(2,3)7-15-8(13)10(14)5-4-6-11-12-10/h11-12,14H,4-7H2,1-3H3/t10-/m0/s1.
What are the key properties of 2,2-dimethylpropyl (3S)-3-hydroxydiazinane-3-carboxylate?
2,2-dimethylpropyl (3S)-3-hydroxydiazinane-3-carboxylate has a molecular weight of 216.28 g/mol, XLogP of 0.15, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl (3S)-3-hydroxydiazinane-3-carboxylate is sourced from PubChem (CID 163574414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).