tert-butyl 4-(1-aminopentan-3-yl)-1,4-diazepane-1-carboxylate

C15H31N3O2 — CID 43252186

IUPACtert-butyl 4-(1-aminopentan-3-yl)-1,4-diazepane-1-carboxylate
SMILESCCC(CCN)N1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H31N3O2/c1-5-13(7-8-16)17-9-6-10-18(12-11-17)14(19)20-15(2,3)4/h13H,5-12,16H2,1-4H3
InChIKeyYVXJRSMOSAOARI-UHFFFAOYSA-N
MW285.43 g/mol
LogP2.06
Rot. Bonds4

About tert-butyl 4-(1-aminopentan-3-yl)-1,4-diazepane-1-carboxylate

tert-butyl 4-(1-aminopentan-3-yl)-1,4-diazepane-1-carboxylate (PubChem CID 43252186) has the molecular formula C15H31N3O2 and a molecular weight of 285.43 g/mol. Its IUPAC name is tert-butyl 4-(1-aminopentan-3-yl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-aminopentan-3-yl)-1,4-diazepane-1-carboxylate
PubChem CID43252186
Molecular FormulaC15H31N3O2
Molecular Weight285.43 g/mol
Exact Mass285.24
IUPAC Nametert-butyl 4-(1-aminopentan-3-yl)-1,4-diazepane-1-carboxylate
SMILESCCC(CCN)N1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H31N3O2/c1-5-13(7-8-16)17-9-6-10-18(12-11-17)14(19)20-15(2,3)4/h13H,5-12,16H2,1-4H3
InChIKeyYVXJRSMOSAOARI-UHFFFAOYSA-N
XLogP2.06
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(1-aminopentan-3-yl)piperazine-1-carboxylate
CID 43252483
1-[4-(1-aminopentan-3-yl)-1,4-diazepan-1-yl]propan-1-one
CID 43252178
tert-butyl 4-(4-ethoxy-4-oxobutan-2-yl)-1,4-diazepane-1-carboxylate
CID 104933575
tert-butyl 4-[N'-(2-pyrrolidin-1-ylbutyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
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tert-butyl 4-(4-amino-2-hydroxybutyl)piperazine-1-carboxylate
CID 82276947
tert-butyl 4-heptan-3-ylpiperazine-1-carboxylate;ethane;4-methylaniline
CID 177362166
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
tert-butyl 4-but-3-yn-2-yl-1,4-diazepane-1-carboxylate
CID 155973668
tert-butyl 4-(2-amino-1-pyrrolidin-1-ylethyl)piperidine-1-carboxylate
CID 84815847
tert-butyl 4-(3-amino-1,1-difluoropropan-2-yl)piperazine-1-carboxylate
CID 146049227
tert-butyl 4-hexan-2-ylpiperazine-1-carboxylate
CID 134516807

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-aminopentan-3-yl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-aminopentan-3-yl)-1,4-diazepane-1-carboxylate (CID 43252186) is tert-butyl 4-(1-aminopentan-3-yl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-aminopentan-3-yl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-aminopentan-3-yl)-1,4-diazepane-1-carboxylate is CCC(CCN)N1CCCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(1-aminopentan-3-yl)-1,4-diazepane-1-carboxylate?
The InChIKey is YVXJRSMOSAOARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O2/c1-5-13(7-8-16)17-9-6-10-18(12-11-17)14(19)20-15(2,3)4/h13H,5-12,16H2,1-4H3.
What are the key properties of tert-butyl 4-(1-aminopentan-3-yl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(1-aminopentan-3-yl)-1,4-diazepane-1-carboxylate has a molecular weight of 285.43 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-aminopentan-3-yl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 43252186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).