tert-butyl N-[(2S,3S)-3-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate

C12H22N2O3 — CID 117274987

IUPACtert-butyl N-[(2S,3S)-3-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C2CCC(O2)[C@H]1CN
InChIInChI=1S/C12H22N2O3/c1-12(2,3)17-11(15)14-10-7(6-13)8-4-5-9(10)16-8/h7-10H,4-6,13H2,1-3H3,(H,14,15)/t7-,8?,9?,10+/m1/s1
InChIKeyDZKDMYAABYVYST-WOOKNIGNSA-N
MW242.32 g/mol
LogP1.02
Rot. Bonds2

About tert-butyl N-[(2S,3S)-3-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate

tert-butyl N-[(2S,3S)-3-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate (PubChem CID 117274987) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-3-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-3-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate
PubChem CID117274987
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Nametert-butyl N-[(2S,3S)-3-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C2CCC(O2)[C@H]1CN
InChIInChI=1S/C12H22N2O3/c1-12(2,3)17-11(15)14-10-7(6-13)8-4-5-9(10)16-8/h7-10H,4-6,13H2,1-3H3,(H,14,15)/t7-,8?,9?,10+/m1/s1
InChIKeyDZKDMYAABYVYST-WOOKNIGNSA-N
XLogP1.02
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2S,3S)-3-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2S,3R)-3-(aminomethyl)-2-bicyclo[2.2.1]heptanyl]carbamate
CID 117273576
tert-butyl N-[(1R,2S,3R,4S)-3-[(1-methylcyclobutyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate
CID 163395483
tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]carbamate
CID 42604411
tert-butyl N-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate
CID 97052837
tert-butyl N-[3-(aminomethyl)cyclobutyl]carbamate;hydrochloride
CID 126812095
tert-butyl N-[(1R,5S,6R,7R)-7-(hydroxymethyl)-6-bicyclo[3.2.0]heptanyl]carbamate
CID 178194186
[(2S,3R,4R,5S,6R)-6-(aminomethyl)-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl] tert-butyl carbonate
CID 101404623
tert-butyl N-[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 59854312
tert-butyl N-[(1S,2S,4S,7S)-2-(hydroxymethyl)-7-bicyclo[2.2.1]heptanyl]carbamate
CID 129451895
tert-butyl N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 59779990
tert-butyl N-[(1S,2S,3S,4R)-3-(2-oxoethyl)-2-bicyclo[2.2.1]heptanyl]carbamate
CID 90942911
tert-butyl N-[(1R,3R)-3-(aminomethyl)cyclohexyl]carbamate
CID 71685847

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-3-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-3-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate (CID 117274987) is tert-butyl N-[(2S,3S)-3-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-3-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-3-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1C2CCC(O2)[C@H]1CN.
What is the InChIKey of tert-butyl N-[(2S,3S)-3-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate?
The InChIKey is DZKDMYAABYVYST-WOOKNIGNSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-12(2,3)17-11(15)14-10-7(6-13)8-4-5-9(10)16-8/h7-10H,4-6,13H2,1-3H3,(H,14,15)/t7-,8?,9?,10+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3S)-3-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-3-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate has a molecular weight of 242.32 g/mol, XLogP of 1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-3-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate is sourced from PubChem (CID 117274987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).