tert-butyl 5-(aminomethyl)-2,3,4,5,5a,6,8,8a-octahydrofuro[3,4-b]azepine-1-carboxylate

C14H26N2O3 — CID 83920424

IUPACtert-butyl 5-(aminomethyl)-2,3,4,5,5a,6,8,8a-octahydrofuro[3,4-b]azepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CN)C2COCC21
InChIInChI=1S/C14H26N2O3/c1-14(2,3)19-13(17)16-6-4-5-10(7-15)11-8-18-9-12(11)16/h10-12H,4-9,15H2,1-3H3
InChIKeyQXCIBHYCAKIQHU-UHFFFAOYSA-N
MW270.37 g/mol
LogP1.61
Rot. Bonds1

About tert-butyl 5-(aminomethyl)-2,3,4,5,5a,6,8,8a-octahydrofuro[3,4-b]azepine-1-carboxylate

tert-butyl 5-(aminomethyl)-2,3,4,5,5a,6,8,8a-octahydrofuro[3,4-b]azepine-1-carboxylate (PubChem CID 83920424) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is tert-butyl 5-(aminomethyl)-2,3,4,5,5a,6,8,8a-octahydrofuro[3,4-b]azepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(aminomethyl)-2,3,4,5,5a,6,8,8a-octahydrofuro[3,4-b]azepine-1-carboxylate
PubChem CID83920424
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Nametert-butyl 5-(aminomethyl)-2,3,4,5,5a,6,8,8a-octahydrofuro[3,4-b]azepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CN)C2COCC21
InChIInChI=1S/C14H26N2O3/c1-14(2,3)19-13(17)16-6-4-5-10(7-15)11-8-18-9-12(11)16/h10-12H,4-9,15H2,1-3H3
InChIKeyQXCIBHYCAKIQHU-UHFFFAOYSA-N
XLogP1.61
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 5-(aminomethyl)-2,3,4,5,5a,6,8,8a-octahydrofuro[3,4-b]azepine-1-carboxylate with MolForge

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Related Compounds

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tert-butyl (2S)-2-[(1R,2S)-2-aminocyclohexyl]pyrrolidine-1-carboxylate
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tert-butyl 2-(hydroxymethyl)-3-(2-methylpropyl)piperidine-1-carboxylate
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1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-3-carboxylic acid
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tert-butyl 2-[4-(2,2-dimethylpropylamino)oxan-3-yl]pyrrolidine-1-carboxylate
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tert-butyl 3-amino-2-(fluoromethyl)piperidine-1-carboxylate
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(3S)-3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
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tert-butyl 2-(2-amino-1-hydroxyethyl)pyrrolidine-1-carboxylate
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(2S)-3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 57368640
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(aminomethyl)-2,3,4,5,5a,6,8,8a-octahydrofuro[3,4-b]azepine-1-carboxylate?
The IUPAC name of tert-butyl 5-(aminomethyl)-2,3,4,5,5a,6,8,8a-octahydrofuro[3,4-b]azepine-1-carboxylate (CID 83920424) is tert-butyl 5-(aminomethyl)-2,3,4,5,5a,6,8,8a-octahydrofuro[3,4-b]azepine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(aminomethyl)-2,3,4,5,5a,6,8,8a-octahydrofuro[3,4-b]azepine-1-carboxylate?
The canonical SMILES for tert-butyl 5-(aminomethyl)-2,3,4,5,5a,6,8,8a-octahydrofuro[3,4-b]azepine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CN)C2COCC21.
What is the InChIKey of tert-butyl 5-(aminomethyl)-2,3,4,5,5a,6,8,8a-octahydrofuro[3,4-b]azepine-1-carboxylate?
The InChIKey is QXCIBHYCAKIQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-14(2,3)19-13(17)16-6-4-5-10(7-15)11-8-18-9-12(11)16/h10-12H,4-9,15H2,1-3H3.
What are the key properties of tert-butyl 5-(aminomethyl)-2,3,4,5,5a,6,8,8a-octahydrofuro[3,4-b]azepine-1-carboxylate?
tert-butyl 5-(aminomethyl)-2,3,4,5,5a,6,8,8a-octahydrofuro[3,4-b]azepine-1-carboxylate has a molecular weight of 270.37 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(aminomethyl)-2,3,4,5,5a,6,8,8a-octahydrofuro[3,4-b]azepine-1-carboxylate is sourced from PubChem (CID 83920424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).