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

C12H19NO4 — CID 59552168

IUPACtert-butyl N-[(2R,3R)-2,5-dimethyl-6-oxo-2,3-dihydropyran-3-yl]carbamate
SMILESCC1=C[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC1=O
InChIInChI=1S/C12H19NO4/c1-7-6-9(8(2)16-10(7)14)13-11(15)17-12(3,4)5/h6,8-9H,1-5H3,(H,13,15)/t8-,9-/m1/s1
InChIKeyPXXWDUXPFKPAAE-RKDXNWHRSA-N
MW241.29 g/mol
LogP1.77
Rot. Bonds1

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

tert-butyl N-[(2R,3R)-2,5-dimethyl-6-oxo-2,3-dihydropyran-3-yl]carbamate (PubChem CID 59552168) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R)-2,5-dimethyl-6-oxo-2,3-dihydropyran-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3R)-2,5-dimethyl-6-oxo-2,3-dihydropyran-3-yl]carbamate
PubChem CID59552168
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Nametert-butyl N-[(2R,3R)-2,5-dimethyl-6-oxo-2,3-dihydropyran-3-yl]carbamate
SMILESCC1=C[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC1=O
InChIInChI=1S/C12H19NO4/c1-7-6-9(8(2)16-10(7)14)13-11(15)17-12(3,4)5/h6,8-9H,1-5H3,(H,13,15)/t8-,9-/m1/s1
InChIKeyPXXWDUXPFKPAAE-RKDXNWHRSA-N
XLogP1.77
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3R)-2,5-dimethyl-6-oxo-2,3-dihydropyran-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3R)-2,5-dimethyl-6-oxo-2,3-dihydropyran-3-yl]carbamate (CID 59552168) is tert-butyl N-[(2R,3R)-2,5-dimethyl-6-oxo-2,3-dihydropyran-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3R)-2,5-dimethyl-6-oxo-2,3-dihydropyran-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3R)-2,5-dimethyl-6-oxo-2,3-dihydropyran-3-yl]carbamate is CC1=C[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC1=O.
What is the InChIKey of tert-butyl N-[(2R,3R)-2,5-dimethyl-6-oxo-2,3-dihydropyran-3-yl]carbamate?
The InChIKey is PXXWDUXPFKPAAE-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H19NO4/c1-7-6-9(8(2)16-10(7)14)13-11(15)17-12(3,4)5/h6,8-9H,1-5H3,(H,13,15)/t8-,9-/m1/s1.
What are the key properties of tert-butyl N-[(2R,3R)-2,5-dimethyl-6-oxo-2,3-dihydropyran-3-yl]carbamate?
tert-butyl N-[(2R,3R)-2,5-dimethyl-6-oxo-2,3-dihydropyran-3-yl]carbamate has a molecular weight of 241.29 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3R)-2,5-dimethyl-6-oxo-2,3-dihydropyran-3-yl]carbamate is sourced from PubChem (CID 59552168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).