tert-butyl 3-[2-(azepan-4-ylamino)ethyl]pyrrolidine-1-carboxylate

C17H33N3O2 — CID 107249100

IUPACtert-butyl 3-[2-(azepan-4-ylamino)ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCNC2CCCNCC2)C1
InChIInChI=1S/C17H33N3O2/c1-17(2,3)22-16(21)20-12-8-14(13-20)6-11-19-15-5-4-9-18-10-7-15/h14-15,18-19H,4-13H2,1-3H3
InChIKeyPIVHTHIJKAZIAC-UHFFFAOYSA-N
MW311.47 g/mol
LogP2.37
Rot. Bonds4

About tert-butyl 3-[2-(azepan-4-ylamino)ethyl]pyrrolidine-1-carboxylate

tert-butyl 3-[2-(azepan-4-ylamino)ethyl]pyrrolidine-1-carboxylate (PubChem CID 107249100) has the molecular formula C17H33N3O2 and a molecular weight of 311.47 g/mol. Its IUPAC name is tert-butyl 3-[2-(azepan-4-ylamino)ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(azepan-4-ylamino)ethyl]pyrrolidine-1-carboxylate
PubChem CID107249100
Molecular FormulaC17H33N3O2
Molecular Weight311.47 g/mol
Exact Mass311.26
IUPAC Nametert-butyl 3-[2-(azepan-4-ylamino)ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCNC2CCCNCC2)C1
InChIInChI=1S/C17H33N3O2/c1-17(2,3)22-16(21)20-12-8-14(13-20)6-11-19-15-5-4-9-18-10-7-15/h14-15,18-19H,4-13H2,1-3H3
InChIKeyPIVHTHIJKAZIAC-UHFFFAOYSA-N
XLogP2.37
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[2-(piperidin-3-ylamino)ethyl]pyrrolidine-1-carboxylate
CID 107249072
tert-butyl 3-[(piperidin-4-ylamino)methyl]pyrrolidine-1-carboxylate
CID 107242457
tert-butyl (3R)-3-[2-(cyclopropylamino)ethyl]piperidine-1-carboxylate
CID 97172112
tert-butyl 3-[2-(oxan-4-ylamino)ethyl]pyrrolidine-1-carboxylate
CID 103699268
tert-butyl 3-[2-[(1-methylpyrrolidin-3-yl)amino]ethyl]pyrrolidine-1-carboxylate
CID 103748312
tert-butyl 3-[2-[(3,4-dimethylcyclohexyl)amino]ethyl]pyrrolidine-1-carboxylate
CID 107249047
tert-butyl 3-[2-[(2-methylcyclopentyl)amino]ethyl]pyrrolidine-1-carboxylate
CID 103748309
tert-butyl 4-[(piperidin-3-ylamino)methyl]piperidine-1-carboxylate
CID 107241583
tert-butyl 3-[2-[(2,2-dimethyloxan-4-yl)amino]ethyl]pyrrolidine-1-carboxylate
CID 107249108
tert-butyl 3-[2-[(3-aminocyclohexyl)amino]ethyl]piperidine-1-carboxylate
CID 107249788
tert-butyl (3R)-3-[2-(ethylamino)ethyl]pyrrolidine-1-carboxylate
CID 71635386
tert-butyl 3-(2-cyclopentylethylamino)azetidine-1-carboxylate
CID 63302686

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(azepan-4-ylamino)ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(azepan-4-ylamino)ethyl]pyrrolidine-1-carboxylate (CID 107249100) is tert-butyl 3-[2-(azepan-4-ylamino)ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(azepan-4-ylamino)ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(azepan-4-ylamino)ethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCNC2CCCNCC2)C1.
What is the InChIKey of tert-butyl 3-[2-(azepan-4-ylamino)ethyl]pyrrolidine-1-carboxylate?
The InChIKey is PIVHTHIJKAZIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O2/c1-17(2,3)22-16(21)20-12-8-14(13-20)6-11-19-15-5-4-9-18-10-7-15/h14-15,18-19H,4-13H2,1-3H3.
What are the key properties of tert-butyl 3-[2-(azepan-4-ylamino)ethyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[2-(azepan-4-ylamino)ethyl]pyrrolidine-1-carboxylate has a molecular weight of 311.47 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(azepan-4-ylamino)ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107249100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).