(3S)-3,4-ditert-butyl-1,4-diazepan-2-one

C13H26N2O — CID 171587495

IUPAC(3S)-3,4-ditert-butyl-1,4-diazepan-2-one
SMILESCC(C)(C)[C@H]1C(=O)NCCCN1C(C)(C)C
InChIInChI=1S/C13H26N2O/c1-12(2,3)10-11(16)14-8-7-9-15(10)13(4,5)6/h10H,7-9H2,1-6H3,(H,14,16)/t10-/m1/s1
InChIKeyBIJXQKCTNJDCDL-SNVBAGLBSA-N
MW226.36 g/mol
LogP2.02
Rot. Bonds

About (3S)-3,4-ditert-butyl-1,4-diazepan-2-one

(3S)-3,4-ditert-butyl-1,4-diazepan-2-one (PubChem CID 171587495) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is (3S)-3,4-ditert-butyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3S)-3,4-ditert-butyl-1,4-diazepan-2-one
PubChem CID171587495
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name(3S)-3,4-ditert-butyl-1,4-diazepan-2-one
SMILESCC(C)(C)[C@H]1C(=O)NCCCN1C(C)(C)C
InChIInChI=1S/C13H26N2O/c1-12(2,3)10-11(16)14-8-7-9-15(10)13(4,5)6/h10H,7-9H2,1-6H3,(H,14,16)/t10-/m1/s1
InChIKeyBIJXQKCTNJDCDL-SNVBAGLBSA-N
XLogP2.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-ditert-butylpiperazin-2-one
CID 59864445
6-tert-butyl-1-methylpiperazine-2,5-dione
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CID 175813772
1,2-ditert-butyl-2,3-dihydroindole;1,2-ditert-butyl-3,4-dihydro-1H-isoquinoline;1,2-ditert-butyl-3,4-dihydro-2H-quinoline;3,4-ditert-butyl-1,3-dihydroquinoxalin-2-one;3,4-ditert-butylpiperazin-2-one;1,2-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine
CID 160941516
3-tert-butylpyrrolidin-2-one
CID 23448210
3-methylazepan-2-one
CID 581216
6-tert-butyl-1-propan-2-ylpiperazine-2,5-dione
CID 64880665
1-(1-amino-2-cyclopropylpropan-2-yl)-1,3-diazinan-2-one
CID 115308301
3-methylazonan-2-one
CID 59032742
3-methyl-azacycloundecan-2-one
CID 118421477
1-(3-methylpentan-3-yl)-1,3-diazinan-2-one
CID 106329255
3-methylazepan-2-one;molecular hydrogen
CID 142072840

Frequently Asked Questions

What is the IUPAC name of (3S)-3,4-ditert-butyl-1,4-diazepan-2-one?
The IUPAC name of (3S)-3,4-ditert-butyl-1,4-diazepan-2-one (CID 171587495) is (3S)-3,4-ditert-butyl-1,4-diazepan-2-one.
What is the SMILES notation for (3S)-3,4-ditert-butyl-1,4-diazepan-2-one?
The canonical SMILES for (3S)-3,4-ditert-butyl-1,4-diazepan-2-one is CC(C)(C)[C@H]1C(=O)NCCCN1C(C)(C)C.
What is the InChIKey of (3S)-3,4-ditert-butyl-1,4-diazepan-2-one?
The InChIKey is BIJXQKCTNJDCDL-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H26N2O/c1-12(2,3)10-11(16)14-8-7-9-15(10)13(4,5)6/h10H,7-9H2,1-6H3,(H,14,16)/t10-/m1/s1.
What are the key properties of (3S)-3,4-ditert-butyl-1,4-diazepan-2-one?
(3S)-3,4-ditert-butyl-1,4-diazepan-2-one has a molecular weight of 226.36 g/mol, XLogP of 2.02, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,4-ditert-butyl-1,4-diazepan-2-one is sourced from PubChem (CID 171587495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).