tert-butyl N-[(1S,2R,4S,7S)-2-hydroxy-7-bicyclo[2.2.1]heptanyl]-N-methylcarbamate

C13H23NO3 — CID 69168538

IUPACtert-butyl N-[(1S,2R,4S,7S)-2-hydroxy-7-bicyclo[2.2.1]heptanyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@H]1[C@H]2CC[C@@H]1[C@H](O)C2
InChIInChI=1S/C13H23NO3/c1-13(2,3)17-12(16)14(4)11-8-5-6-9(11)10(15)7-8/h8-11,15H,5-7H2,1-4H3/t8-,9+,10+,11-/m0/s1
InChIKeyDPQAOBOHRHUBFA-ZDCRXTMVSA-N
MW241.33 g/mol
LogP2.01
Rot. Bonds1

About tert-butyl N-[(1S,2R,4S,7S)-2-hydroxy-7-bicyclo[2.2.1]heptanyl]-N-methylcarbamate

tert-butyl N-[(1S,2R,4S,7S)-2-hydroxy-7-bicyclo[2.2.1]heptanyl]-N-methylcarbamate (PubChem CID 69168538) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R,4S,7S)-2-hydroxy-7-bicyclo[2.2.1]heptanyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R,4S,7S)-2-hydroxy-7-bicyclo[2.2.1]heptanyl]-N-methylcarbamate
PubChem CID69168538
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nametert-butyl N-[(1S,2R,4S,7S)-2-hydroxy-7-bicyclo[2.2.1]heptanyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@H]1[C@H]2CC[C@@H]1[C@H](O)C2
InChIInChI=1S/C13H23NO3/c1-13(2,3)17-12(16)14(4)11-8-5-6-9(11)10(15)7-8/h8-11,15H,5-7H2,1-4H3/t8-,9+,10+,11-/m0/s1
InChIKeyDPQAOBOHRHUBFA-ZDCRXTMVSA-N
XLogP2.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R,4S,7S)-2-hydroxy-7-bicyclo[2.2.1]heptanyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(1S,2R,4S,7S)-2-hydroxy-7-bicyclo[2.2.1]heptanyl]-N-methylcarbamate (CID 69168538) is tert-butyl N-[(1S,2R,4S,7S)-2-hydroxy-7-bicyclo[2.2.1]heptanyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R,4S,7S)-2-hydroxy-7-bicyclo[2.2.1]heptanyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(1S,2R,4S,7S)-2-hydroxy-7-bicyclo[2.2.1]heptanyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@H]1[C@H]2CC[C@@H]1[C@H](O)C2.
What is the InChIKey of tert-butyl N-[(1S,2R,4S,7S)-2-hydroxy-7-bicyclo[2.2.1]heptanyl]-N-methylcarbamate?
The InChIKey is DPQAOBOHRHUBFA-ZDCRXTMVSA-N. The full InChI is InChI=1S/C13H23NO3/c1-13(2,3)17-12(16)14(4)11-8-5-6-9(11)10(15)7-8/h8-11,15H,5-7H2,1-4H3/t8-,9+,10+,11-/m0/s1.
What are the key properties of tert-butyl N-[(1S,2R,4S,7S)-2-hydroxy-7-bicyclo[2.2.1]heptanyl]-N-methylcarbamate?
tert-butyl N-[(1S,2R,4S,7S)-2-hydroxy-7-bicyclo[2.2.1]heptanyl]-N-methylcarbamate has a molecular weight of 241.33 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R,4S,7S)-2-hydroxy-7-bicyclo[2.2.1]heptanyl]-N-methylcarbamate is sourced from PubChem (CID 69168538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).