tert-butyl N-[[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]carbamate

C13H24N2O3 — CID 117100333

IUPACtert-butyl N-[[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(CN)CC2CCC1O2
InChIInChI=1S/C13H24N2O3/c1-12(2,3)18-11(16)15-8-13(7-14)6-9-4-5-10(13)17-9/h9-10H,4-8,14H2,1-3H3,(H,15,16)
InChIKeyKCCNSVWSHHKGSU-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.41
Rot. Bonds3

About tert-butyl N-[[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]carbamate

tert-butyl N-[[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]carbamate (PubChem CID 117100333) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is tert-butyl N-[[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]carbamate
PubChem CID117100333
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Nametert-butyl N-[[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(CN)CC2CCC1O2
InChIInChI=1S/C13H24N2O3/c1-12(2,3)18-11(16)15-8-13(7-14)6-9-4-5-10(13)17-9/h9-10H,4-8,14H2,1-3H3,(H,15,16)
InChIKeyKCCNSVWSHHKGSU-UHFFFAOYSA-N
XLogP1.41
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl)methyl]carbamate
CID 167717991
tert-butyl N-[(3-amino-1-methylcyclobutyl)methyl]carbamate
CID 105468024
tert-butyl N-[[3-(aminomethyl)-3-hydroxycyclobutyl]methyl]carbamate
CID 139022576
tert-butyl N-(3-amino-2-cyclopropylpropyl)carbamate
CID 84723673
tert-butyl N-[[1-hydroxy-3-(hydroxymethyl)cyclobutyl]methyl]carbamate
CID 167737736
tert-butyl N-[[(1R,2S)-2-(hydroxymethyl)-1-methylcyclopropyl]methyl]carbamate
CID 121388239
tert-butyl N-[(3-ethynyloxetan-3-yl)methyl]carbamate
CID 53415225
tert-butyl N-(2-azabicyclo[2.2.2]octan-1-ylmethyl)carbamate
CID 97134367
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl N-[(3,4-dihydroxyoxan-3-yl)methyl]carbamate
CID 167723194
tert-butyl N-[[(3aR,6aS)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl]carbamate
CID 138455617
tert-butyl N-[[5-(aminomethyl)-1-bicyclo[3.1.1]heptanyl]methyl]carbamate
CID 125461960

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]carbamate (CID 117100333) is tert-butyl N-[[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1(CN)CC2CCC1O2.
What is the InChIKey of tert-butyl N-[[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]carbamate?
The InChIKey is KCCNSVWSHHKGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-12(2,3)18-11(16)15-8-13(7-14)6-9-4-5-10(13)17-9/h9-10H,4-8,14H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl N-[[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]carbamate?
tert-butyl N-[[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]carbamate has a molecular weight of 256.35 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]carbamate is sourced from PubChem (CID 117100333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).