tert-butyl 3-(4-propan-2-yl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylate

C18H33N3O3 — CID 69136429

IUPACtert-butyl 3-(4-propan-2-yl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)N1CCCN(C(=O)C2CCN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C18H33N3O3/c1-14(2)19-8-6-9-20(12-11-19)16(22)15-7-10-21(13-15)17(23)24-18(3,4)5/h14-15H,6-13H2,1-5H3
InChIKeyKROQHMNSRIYGLY-UHFFFAOYSA-N
MW339.48 g/mol
LogP2.19
Rot. Bonds2

About tert-butyl 3-(4-propan-2-yl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylate

tert-butyl 3-(4-propan-2-yl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 69136429) has the molecular formula C18H33N3O3 and a molecular weight of 339.48 g/mol. Its IUPAC name is tert-butyl 3-(4-propan-2-yl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-propan-2-yl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylate
PubChem CID69136429
Molecular FormulaC18H33N3O3
Molecular Weight339.48 g/mol
Exact Mass339.25
IUPAC Nametert-butyl 3-(4-propan-2-yl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)N1CCCN(C(=O)C2CCN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C18H33N3O3/c1-14(2)19-8-6-9-20(12-11-19)16(22)15-7-10-21(13-15)17(23)24-18(3,4)5/h14-15H,6-13H2,1-5H3
InChIKeyKROQHMNSRIYGLY-UHFFFAOYSA-N
XLogP2.19
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(4-hydroxypiperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 129314371
tert-butyl 3-(4,4-difluoropiperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 163346934
tert-butyl 3-(4-aminopiperidine-1-carbonyl)piperidine-1-carboxylate
CID 50986434
tert-butyl 3-(piperidine-1-carbonyl)azetidine-1-carboxylate
CID 166469666
methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-1,4-diazepane-1-carboxylate
CID 52843125
tert-butyl 3-(piperazine-1-carbonyl)piperidine-1-carboxylate
CID 50986435
tert-butyl 4-(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 54491210
tert-butyl 4-[(2S)-2-methyl-4-propan-2-ylpiperazine-1-carbonyl]piperidine-1-carboxylate
CID 68817055
azetidin-1-yl-[(4R)-1-propan-2-ylazepan-4-yl]methanone
CID 121368635
tert-butyl 4-but-3-yn-2-yl-1,4-diazepane-1-carboxylate
CID 155973668
tert-butyl 3-(2-propan-2-ylmorpholine-4-carbonyl)pyrrolidine-1-carboxylate
CID 75448497
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-3-carboxylic acid
CID 119028566

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-propan-2-yl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-propan-2-yl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylate (CID 69136429) is tert-butyl 3-(4-propan-2-yl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-propan-2-yl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-propan-2-yl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylate is CC(C)N1CCCN(C(=O)C2CCN(C(=O)OC(C)(C)C)C2)CC1.
What is the InChIKey of tert-butyl 3-(4-propan-2-yl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is KROQHMNSRIYGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O3/c1-14(2)19-8-6-9-20(12-11-19)16(22)15-7-10-21(13-15)17(23)24-18(3,4)5/h14-15H,6-13H2,1-5H3.
What are the key properties of tert-butyl 3-(4-propan-2-yl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(4-propan-2-yl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 339.48 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-propan-2-yl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 69136429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).