(2S,3R)-2,3-ditert-butyl-2,3-dihydro-1H-1,4-diazepine

C13H24N2 — CID 102123215

IUPAC(2S,3R)-2,3-ditert-butyl-2,3-dihydro-1H-1,4-diazepine
SMILESCC(C)(C)[C@@H]1NC=CC=N[C@@H]1C(C)(C)C
InChIInChI=1S/C13H24N2/c1-12(2,3)10-11(13(4,5)6)15-9-7-8-14-10/h7-11,14H,1-6H3/t10-,11+/m1/s1
InChIKeyGVYVVLYTAUZMAQ-MNOVXSKESA-N
MW208.35 g/mol
LogP3.00
Rot. Bonds

About (2S,3R)-2,3-ditert-butyl-2,3-dihydro-1H-1,4-diazepine

(2S,3R)-2,3-ditert-butyl-2,3-dihydro-1H-1,4-diazepine (PubChem CID 102123215) has the molecular formula C13H24N2 and a molecular weight of 208.35 g/mol. Its IUPAC name is (2S,3R)-2,3-ditert-butyl-2,3-dihydro-1H-1,4-diazepine.

Molecular Properties

Compound Name(2S,3R)-2,3-ditert-butyl-2,3-dihydro-1H-1,4-diazepine
PubChem CID102123215
Molecular FormulaC13H24N2
Molecular Weight208.35 g/mol
Exact Mass208.19
IUPAC Name(2S,3R)-2,3-ditert-butyl-2,3-dihydro-1H-1,4-diazepine
SMILESCC(C)(C)[C@@H]1NC=CC=N[C@@H]1C(C)(C)C
InChIInChI=1S/C13H24N2/c1-12(2,3)10-11(13(4,5)6)15-9-7-8-14-10/h7-11,14H,1-6H3/t10-,11+/m1/s1
InChIKeyGVYVVLYTAUZMAQ-MNOVXSKESA-N
XLogP3.00
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.35
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(Z)-3-(4,4-dimethylhexan-3-ylimino)prop-1-en-1-amine
CID 126672149

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2,3-ditert-butyl-2,3-dihydro-1H-1,4-diazepine?
The IUPAC name of (2S,3R)-2,3-ditert-butyl-2,3-dihydro-1H-1,4-diazepine (CID 102123215) is (2S,3R)-2,3-ditert-butyl-2,3-dihydro-1H-1,4-diazepine.
What is the SMILES notation for (2S,3R)-2,3-ditert-butyl-2,3-dihydro-1H-1,4-diazepine?
The canonical SMILES for (2S,3R)-2,3-ditert-butyl-2,3-dihydro-1H-1,4-diazepine is CC(C)(C)[C@@H]1NC=CC=N[C@@H]1C(C)(C)C.
What is the InChIKey of (2S,3R)-2,3-ditert-butyl-2,3-dihydro-1H-1,4-diazepine?
The InChIKey is GVYVVLYTAUZMAQ-MNOVXSKESA-N. The full InChI is InChI=1S/C13H24N2/c1-12(2,3)10-11(13(4,5)6)15-9-7-8-14-10/h7-11,14H,1-6H3/t10-,11+/m1/s1.
What are the key properties of (2S,3R)-2,3-ditert-butyl-2,3-dihydro-1H-1,4-diazepine?
(2S,3R)-2,3-ditert-butyl-2,3-dihydro-1H-1,4-diazepine has a molecular weight of 208.35 g/mol, XLogP of 3.00, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2,3-ditert-butyl-2,3-dihydro-1H-1,4-diazepine is sourced from PubChem (CID 102123215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).