3-tert-butyl-1-cyclopropyl-1,4-diazepane-2,5-dione

C12H20N2O2 — CID 64958485

IUPAC3-tert-butyl-1-cyclopropyl-1,4-diazepane-2,5-dione
SMILESCC(C)(C)C1NC(=O)CCN(C2CC2)C1=O
InChIInChI=1S/C12H20N2O2/c1-12(2,3)10-11(16)14(8-4-5-8)7-6-9(15)13-10/h8,10H,4-7H2,1-3H3,(H,13,15)
InChIKeyORZSPBBRCGDONR-UHFFFAOYSA-N
MW224.30 g/mol
LogP0.91
Rot. Bonds1

About 3-tert-butyl-1-cyclopropyl-1,4-diazepane-2,5-dione

3-tert-butyl-1-cyclopropyl-1,4-diazepane-2,5-dione (PubChem CID 64958485) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-tert-butyl-1-cyclopropyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-tert-butyl-1-cyclopropyl-1,4-diazepane-2,5-dione
PubChem CID64958485
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name3-tert-butyl-1-cyclopropyl-1,4-diazepane-2,5-dione
SMILESCC(C)(C)C1NC(=O)CCN(C2CC2)C1=O
InChIInChI=1S/C12H20N2O2/c1-12(2,3)10-11(16)14(8-4-5-8)7-6-9(15)13-10/h8,10H,4-7H2,1-3H3,(H,13,15)
InChIKeyORZSPBBRCGDONR-UHFFFAOYSA-N
XLogP0.91
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-cyclopropyl-1,4-diazepane-2,5-dione?
The IUPAC name of 3-tert-butyl-1-cyclopropyl-1,4-diazepane-2,5-dione (CID 64958485) is 3-tert-butyl-1-cyclopropyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-tert-butyl-1-cyclopropyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-tert-butyl-1-cyclopropyl-1,4-diazepane-2,5-dione is CC(C)(C)C1NC(=O)CCN(C2CC2)C1=O.
What is the InChIKey of 3-tert-butyl-1-cyclopropyl-1,4-diazepane-2,5-dione?
The InChIKey is ORZSPBBRCGDONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-12(2,3)10-11(16)14(8-4-5-8)7-6-9(15)13-10/h8,10H,4-7H2,1-3H3,(H,13,15).
What are the key properties of 3-tert-butyl-1-cyclopropyl-1,4-diazepane-2,5-dione?
3-tert-butyl-1-cyclopropyl-1,4-diazepane-2,5-dione has a molecular weight of 224.30 g/mol, XLogP of 0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-cyclopropyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64958485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).