tert-butyl N-[(2R,3R,5S)-2,5-dimethyl-6-methylideneoxan-3-yl]carbamate

C13H23NO3 — CID 90246524

IUPACtert-butyl N-[(2R,3R,5S)-2,5-dimethyl-6-methylideneoxan-3-yl]carbamate
SMILESC=C1O[C@H](C)[C@H](NC(=O)OC(C)(C)C)C[C@@H]1C
InChIInChI=1S/C13H23NO3/c1-8-7-11(10(3)16-9(8)2)14-12(15)17-13(4,5)6/h8,10-11H,2,7H2,1,3-6H3,(H,14,15)/t8-,10+,11+/m0/s1
InChIKeyAJAPPCREUAWPLU-JMJZKYOTSA-N
MW241.33 g/mol
LogP2.84
Rot. Bonds1

About tert-butyl N-[(2R,3R,5S)-2,5-dimethyl-6-methylideneoxan-3-yl]carbamate

tert-butyl N-[(2R,3R,5S)-2,5-dimethyl-6-methylideneoxan-3-yl]carbamate (PubChem CID 90246524) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R,5S)-2,5-dimethyl-6-methylideneoxan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3R,5S)-2,5-dimethyl-6-methylideneoxan-3-yl]carbamate
PubChem CID90246524
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nametert-butyl N-[(2R,3R,5S)-2,5-dimethyl-6-methylideneoxan-3-yl]carbamate
SMILESC=C1O[C@H](C)[C@H](NC(=O)OC(C)(C)C)C[C@@H]1C
InChIInChI=1S/C13H23NO3/c1-8-7-11(10(3)16-9(8)2)14-12(15)17-13(4,5)6/h8,10-11H,2,7H2,1,3-6H3,(H,14,15)/t8-,10+,11+/m0/s1
InChIKeyAJAPPCREUAWPLU-JMJZKYOTSA-N
XLogP2.84
TPSA47.56 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 ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3R,5S)-2,5-dimethyl-6-methylideneoxan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3R,5S)-2,5-dimethyl-6-methylideneoxan-3-yl]carbamate (CID 90246524) is tert-butyl N-[(2R,3R,5S)-2,5-dimethyl-6-methylideneoxan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3R,5S)-2,5-dimethyl-6-methylideneoxan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3R,5S)-2,5-dimethyl-6-methylideneoxan-3-yl]carbamate is C=C1O[C@H](C)[C@H](NC(=O)OC(C)(C)C)C[C@@H]1C.
What is the InChIKey of tert-butyl N-[(2R,3R,5S)-2,5-dimethyl-6-methylideneoxan-3-yl]carbamate?
The InChIKey is AJAPPCREUAWPLU-JMJZKYOTSA-N. The full InChI is InChI=1S/C13H23NO3/c1-8-7-11(10(3)16-9(8)2)14-12(15)17-13(4,5)6/h8,10-11H,2,7H2,1,3-6H3,(H,14,15)/t8-,10+,11+/m0/s1.
What are the key properties of tert-butyl N-[(2R,3R,5S)-2,5-dimethyl-6-methylideneoxan-3-yl]carbamate?
tert-butyl N-[(2R,3R,5S)-2,5-dimethyl-6-methylideneoxan-3-yl]carbamate has a molecular weight of 241.33 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3R,5S)-2,5-dimethyl-6-methylideneoxan-3-yl]carbamate is sourced from PubChem (CID 90246524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).