tert-butyl 4-[2-amino-1-(5-methylfuran-2-yl)ethyl]-1,4-diazepane-1-carboxylate

C17H29N3O3 — CID 104933454

IUPACtert-butyl 4-[2-amino-1-(5-methylfuran-2-yl)ethyl]-1,4-diazepane-1-carboxylate
SMILESCc1ccc(C(CN)N2CCCN(C(=O)OC(C)(C)C)CC2)o1
InChIInChI=1S/C17H29N3O3/c1-13-6-7-15(22-13)14(12-18)19-8-5-9-20(11-10-19)16(21)23-17(2,3)4/h6-7,14H,5,8-12,18H2,1-4H3
InChIKeyOEABITZTPWUGAQ-UHFFFAOYSA-N
MW323.44 g/mol
LogP2.53
Rot. Bonds3

About tert-butyl 4-[2-amino-1-(5-methylfuran-2-yl)ethyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[2-amino-1-(5-methylfuran-2-yl)ethyl]-1,4-diazepane-1-carboxylate (PubChem CID 104933454) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is tert-butyl 4-[2-amino-1-(5-methylfuran-2-yl)ethyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-amino-1-(5-methylfuran-2-yl)ethyl]-1,4-diazepane-1-carboxylate
PubChem CID104933454
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC Nametert-butyl 4-[2-amino-1-(5-methylfuran-2-yl)ethyl]-1,4-diazepane-1-carboxylate
SMILESCc1ccc(C(CN)N2CCCN(C(=O)OC(C)(C)C)CC2)o1
InChIInChI=1S/C17H29N3O3/c1-13-6-7-15(22-13)14(12-18)19-8-5-9-20(11-10-19)16(21)23-17(2,3)4/h6-7,14H,5,8-12,18H2,1-4H3
InChIKeyOEABITZTPWUGAQ-UHFFFAOYSA-N
XLogP2.53
TPSA71.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[2-amino-1-(5-methylfuran-2-yl)propyl]piperazine-1-carboxylate
CID 104933457
tert-butyl 4-[2-amino-1-(furan-2-yl)ethyl]piperazine-1-carboxylate
CID 82020206
tert-butyl 4-[(1R)-2-amino-1-phenylethyl]piperazine-1-carboxylate
CID 51623312
tert-butyl 4-[(1R)-2-amino-1-(4-methoxyphenyl)ethyl]piperazine-1-carboxylate
CID 28703897
tert-butyl 4-[(1S)-2-amino-1-(4-bromophenyl)ethyl]piperazine-1-carboxylate
CID 28703969
tert-butyl 4-[2-amino-1-(2-bromophenyl)ethyl]piperazine-1-carboxylate
CID 104933462
tert-butyl 4-(4-ethoxy-4-oxobutan-2-yl)-1,4-diazepane-1-carboxylate
CID 104933575
tert-butyl 4-(1-aminopentan-3-yl)-1,4-diazepane-1-carboxylate
CID 43252186
tert-butyl 4-but-3-yn-2-yl-1,4-diazepane-1-carboxylate
CID 155973668
tert-butyl 4-[1-[4-(1-aminoethyl)phenyl]propyl]piperazine-1-carboxylate
CID 175168311
tert-butyl 4-[4-(2-amino-1-hydroxyethyl)phenyl]-1,4-diazepane-1-carboxylate
CID 83971954
tert-butyl 3-[[1-(5-methylfuran-2-yl)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 104538101

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-amino-1-(5-methylfuran-2-yl)ethyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-amino-1-(5-methylfuran-2-yl)ethyl]-1,4-diazepane-1-carboxylate (CID 104933454) is tert-butyl 4-[2-amino-1-(5-methylfuran-2-yl)ethyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-amino-1-(5-methylfuran-2-yl)ethyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-amino-1-(5-methylfuran-2-yl)ethyl]-1,4-diazepane-1-carboxylate is Cc1ccc(C(CN)N2CCCN(C(=O)OC(C)(C)C)CC2)o1.
What is the InChIKey of tert-butyl 4-[2-amino-1-(5-methylfuran-2-yl)ethyl]-1,4-diazepane-1-carboxylate?
The InChIKey is OEABITZTPWUGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O3/c1-13-6-7-15(22-13)14(12-18)19-8-5-9-20(11-10-19)16(21)23-17(2,3)4/h6-7,14H,5,8-12,18H2,1-4H3.
What are the key properties of tert-butyl 4-[2-amino-1-(5-methylfuran-2-yl)ethyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[2-amino-1-(5-methylfuran-2-yl)ethyl]-1,4-diazepane-1-carboxylate has a molecular weight of 323.44 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-amino-1-(5-methylfuran-2-yl)ethyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 104933454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).