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

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Related Compounds

(3S)-1-tert-butyl-3-pyrrolidin-1-ylpyrrolidine
CID 166567497
2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 23403360
1-[(3R)-1-tert-butylpyrrolidin-3-yl]-4-fluoropiperidine
CID 167291830
1-piperidin-4-yl-1,4-diazepane
CID 53414008
4-(1-tert-butylpyrrolidin-3-yl)morpholine
CID 58364982
2-tert-butyl-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine
CID 122520116
1-tert-butyl-1,4-diazepane;1-tert-butylpiperazine
CID 158347014
1-[(3S)-1-tert-butylpyrrolidin-3-yl]-4-methoxypiperidine
CID 166567506
1-[(3S)-1-methylpyrrolidin-3-yl]piperazine
CID 94910735
(3R)-1-tert-butyl-3-[(3S)-3-methylpyrrolidin-1-yl]pyrrolidine
CID 166567380
2-[3-(1,4-diazepan-1-yl)pyrrolidin-1-yl]-N,N-dimethylethanamine
CID 117004539
1,4-diazabicyclo[6.2.0]decane
CID 118210284

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).