1-(1-tert-butylpyrrolidin-3-yl)-1,4-diazepane

C13H27N3 — CID 117004540

IUPAC1-(1-tert-butylpyrrolidin-3-yl)-1,4-diazepane
SMILESCC(C)(C)N1CCC(N2CCCNCC2)C1
InChIInChI=1S/C13H27N3/c1-13(2,3)16-9-5-12(11-16)15-8-4-6-14-7-10-15/h12,14H,4-11H2,1-3H3
InChIKeyQPUNGRGHOIWQIK-UHFFFAOYSA-N
MW225.38 g/mol
LogP1.15
Rot. Bonds1

About 1-(1-tert-butylpyrrolidin-3-yl)-1,4-diazepane

1-(1-tert-butylpyrrolidin-3-yl)-1,4-diazepane (PubChem CID 117004540) has the molecular formula C13H27N3 and a molecular weight of 225.38 g/mol. Its IUPAC name is 1-(1-tert-butylpyrrolidin-3-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-(1-tert-butylpyrrolidin-3-yl)-1,4-diazepane
PubChem CID117004540
Molecular FormulaC13H27N3
Molecular Weight225.38 g/mol
Exact Mass225.22
IUPAC Name1-(1-tert-butylpyrrolidin-3-yl)-1,4-diazepane
SMILESCC(C)(C)N1CCC(N2CCCNCC2)C1
InChIInChI=1S/C13H27N3/c1-13(2,3)16-9-5-12(11-16)15-8-4-6-14-7-10-15/h12,14H,4-11H2,1-3H3
InChIKeyQPUNGRGHOIWQIK-UHFFFAOYSA-N
XLogP1.15
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(1-tert-butylpyrrolidin-3-yl)-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butylpyrrolidin-3-yl)-1,4-diazepane?
The IUPAC name of 1-(1-tert-butylpyrrolidin-3-yl)-1,4-diazepane (CID 117004540) is 1-(1-tert-butylpyrrolidin-3-yl)-1,4-diazepane.
What is the SMILES notation for 1-(1-tert-butylpyrrolidin-3-yl)-1,4-diazepane?
The canonical SMILES for 1-(1-tert-butylpyrrolidin-3-yl)-1,4-diazepane is CC(C)(C)N1CCC(N2CCCNCC2)C1.
What is the InChIKey of 1-(1-tert-butylpyrrolidin-3-yl)-1,4-diazepane?
The InChIKey is QPUNGRGHOIWQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3/c1-13(2,3)16-9-5-12(11-16)15-8-4-6-14-7-10-15/h12,14H,4-11H2,1-3H3.
What are the key properties of 1-(1-tert-butylpyrrolidin-3-yl)-1,4-diazepane?
1-(1-tert-butylpyrrolidin-3-yl)-1,4-diazepane has a molecular weight of 225.38 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butylpyrrolidin-3-yl)-1,4-diazepane is sourced from PubChem (CID 117004540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).