tert-butyl 3-(2-aminopropyl)azepane-1-carboxylate

C14H28N2O2 — CID 83913154

IUPACtert-butyl 3-(2-aminopropyl)azepane-1-carboxylate
SMILESCC(N)CC1CCCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H28N2O2/c1-11(15)9-12-7-5-6-8-16(10-12)13(17)18-14(2,3)4/h11-12H,5-10,15H2,1-4H3
InChIKeyWLFSGXWIVSAXOL-UHFFFAOYSA-N
MW256.39 g/mol
LogP2.76
Rot. Bonds2

About tert-butyl 3-(2-aminopropyl)azepane-1-carboxylate

tert-butyl 3-(2-aminopropyl)azepane-1-carboxylate (PubChem CID 83913154) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is tert-butyl 3-(2-aminopropyl)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-aminopropyl)azepane-1-carboxylate
PubChem CID83913154
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Nametert-butyl 3-(2-aminopropyl)azepane-1-carboxylate
SMILESCC(N)CC1CCCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H28N2O2/c1-11(15)9-12-7-5-6-8-16(10-12)13(17)18-14(2,3)4/h11-12H,5-10,15H2,1-4H3
InChIKeyWLFSGXWIVSAXOL-UHFFFAOYSA-N
XLogP2.76
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(2-aminopropyl)azepane-1-carboxylate
CID 83913153
tert-butyl 3-(2-hydroxypropyl)piperidine-1-carboxylate
CID 69161841
methyl 3-(2-aminopropyl)azepane-1-carboxylate
CID 112716648
(2S)-2-amino-3-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propanoic acid
CID 27281827
tert-butyl 4-[(2R)-2-aminopropyl]piperidine-1-carboxylate
CID 129406783
tert-butyl 3-ethylazepane-1-carboxylate
CID 118248120
tert-butyl 4-[(2S)-2-aminopropyl]piperidine-1-carboxylate
CID 129406782
tert-butyl 3-(2-aminoethyl)azepane-1-carboxylate
CID 83488042
tert-butyl 4-(2-aminopropyl)piperidine-1-carboxylate;hydrochloride
CID 174994313
3-[(2-methylpropan-2-yl)oxy]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]-3-oxopropanoic acid
CID 175245735
tert-butyl 3-[(1-aminocyclopropyl)methyl]azepane-1-carboxylate
CID 83913532
tert-butyl 3-[[[(2S)-2-aminopropanoyl]amino]methyl]piperidine-1-carboxylate
CID 66564087

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-aminopropyl)azepane-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-aminopropyl)azepane-1-carboxylate (CID 83913154) is tert-butyl 3-(2-aminopropyl)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-aminopropyl)azepane-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-aminopropyl)azepane-1-carboxylate is CC(N)CC1CCCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(2-aminopropyl)azepane-1-carboxylate?
The InChIKey is WLFSGXWIVSAXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-11(15)9-12-7-5-6-8-16(10-12)13(17)18-14(2,3)4/h11-12H,5-10,15H2,1-4H3.
What are the key properties of tert-butyl 3-(2-aminopropyl)azepane-1-carboxylate?
tert-butyl 3-(2-aminopropyl)azepane-1-carboxylate has a molecular weight of 256.39 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-aminopropyl)azepane-1-carboxylate is sourced from PubChem (CID 83913154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).