1-(3-methylcyclobutyl)-3-propan-2-yl-1,4-diazepane-2,5-dione

C13H22N2O2 — CID 113467507

IUPAC1-(3-methylcyclobutyl)-3-propan-2-yl-1,4-diazepane-2,5-dione
SMILESCC1CC(N2CCC(=O)NC(C(C)C)C2=O)C1
InChIInChI=1S/C13H22N2O2/c1-8(2)12-13(17)15(5-4-11(16)14-12)10-6-9(3)7-10/h8-10,12H,4-7H2,1-3H3,(H,14,16)
InChIKeyIXBMCTAMGLSERL-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.16
Rot. Bonds2

About 1-(3-methylcyclobutyl)-3-propan-2-yl-1,4-diazepane-2,5-dione

1-(3-methylcyclobutyl)-3-propan-2-yl-1,4-diazepane-2,5-dione (PubChem CID 113467507) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-(3-methylcyclobutyl)-3-propan-2-yl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(3-methylcyclobutyl)-3-propan-2-yl-1,4-diazepane-2,5-dione
PubChem CID113467507
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name1-(3-methylcyclobutyl)-3-propan-2-yl-1,4-diazepane-2,5-dione
SMILESCC1CC(N2CCC(=O)NC(C(C)C)C2=O)C1
InChIInChI=1S/C13H22N2O2/c1-8(2)12-13(17)15(5-4-11(16)14-12)10-6-9(3)7-10/h8-10,12H,4-7H2,1-3H3,(H,14,16)
InChIKeyIXBMCTAMGLSERL-UHFFFAOYSA-N
XLogP1.16
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylcyclobutyl)-3-propan-2-yl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(3-methylcyclobutyl)-3-propan-2-yl-1,4-diazepane-2,5-dione (CID 113467507) is 1-(3-methylcyclobutyl)-3-propan-2-yl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(3-methylcyclobutyl)-3-propan-2-yl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(3-methylcyclobutyl)-3-propan-2-yl-1,4-diazepane-2,5-dione is CC1CC(N2CCC(=O)NC(C(C)C)C2=O)C1.
What is the InChIKey of 1-(3-methylcyclobutyl)-3-propan-2-yl-1,4-diazepane-2,5-dione?
The InChIKey is IXBMCTAMGLSERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-8(2)12-13(17)15(5-4-11(16)14-12)10-6-9(3)7-10/h8-10,12H,4-7H2,1-3H3,(H,14,16).
What are the key properties of 1-(3-methylcyclobutyl)-3-propan-2-yl-1,4-diazepane-2,5-dione?
1-(3-methylcyclobutyl)-3-propan-2-yl-1,4-diazepane-2,5-dione has a molecular weight of 238.33 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylcyclobutyl)-3-propan-2-yl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 113467507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).