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

C12H21NO4 — CID 167717991

IUPACtert-butyl N-[(2-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(O)CC2CCC1O2
InChIInChI=1S/C12H21NO4/c1-11(2,3)17-10(14)13-7-12(15)6-8-4-5-9(12)16-8/h8-9,15H,4-7H2,1-3H3,(H,13,14)
InChIKeyKZMMIUYNOOJSJG-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.19
Rot. Bonds2

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

tert-butyl N-[(2-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl)methyl]carbamate (PubChem CID 167717991) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is tert-butyl N-[(2-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl)methyl]carbamate
PubChem CID167717991
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nametert-butyl N-[(2-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(O)CC2CCC1O2
InChIInChI=1S/C12H21NO4/c1-11(2,3)17-10(14)13-7-12(15)6-8-4-5-9(12)16-8/h8-9,15H,4-7H2,1-3H3,(H,13,14)
InChIKeyKZMMIUYNOOJSJG-UHFFFAOYSA-N
XLogP1.19
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]carbamate
CID 117100333
tert-butyl N-[(3,4-dihydroxyoxan-3-yl)methyl]carbamate
CID 167723194
tert-butyl N-[[(3R,4R)-3,4-dihydroxyoxan-4-yl]methyl]carbamate;osmium
CID 175946854
tert-butyl N-[[1-hydroxy-3-(hydroxymethyl)cyclobutyl]methyl]carbamate
CID 167737736
tert-butyl N-[(3-amino-1-methylcyclobutyl)methyl]carbamate
CID 105468024
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-[[(1R,2S)-2-(hydroxymethyl)-1-methylcyclopropyl]methyl]carbamate
CID 121388239
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl N-[[(1S,5R)-4-oxo-1-bicyclo[3.2.0]heptanyl]methyl]carbamate
CID 154814445
tert-butyl N-[[3-(aminomethyl)-3-hydroxycyclobutyl]methyl]carbamate
CID 139022576
tert-butyl N-[(3-amino-1-fluorocyclohexyl)methyl]carbamate
CID 130067864
5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]tricyclo[3.3.0.03,7]octane-1-carboxylic acid
CID 178200775

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(2-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl)methyl]carbamate (CID 167717991) is tert-butyl N-[(2-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl)methyl]carbamate is CC(C)(C)OC(=O)NCC1(O)CC2CCC1O2.
What is the InChIKey of tert-butyl N-[(2-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl)methyl]carbamate?
The InChIKey is KZMMIUYNOOJSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-11(2,3)17-10(14)13-7-12(15)6-8-4-5-9(12)16-8/h8-9,15H,4-7H2,1-3H3,(H,13,14).
What are the key properties of tert-butyl N-[(2-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl)methyl]carbamate?
tert-butyl N-[(2-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl)methyl]carbamate has a molecular weight of 243.30 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl)methyl]carbamate is sourced from PubChem (CID 167717991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).