propan-2-yl N-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]carbamate

C13H21NO3 — CID 11736576

IUPACpropan-2-yl N-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]carbamate
SMILESCC(C)OC(=O)N[C@]12CC[C@H](CC1=O)C2(C)C
InChIInChI=1S/C13H21NO3/c1-8(2)17-11(16)14-13-6-5-9(7-10(13)15)12(13,3)4/h8-9H,5-7H2,1-4H3,(H,14,16)/t9-,13-/m1/s1
InChIKeyGHOIKWVCHCWLAZ-NOZJJQNGSA-N
MW239.31 g/mol
LogP2.27
Rot. Bonds2

About propan-2-yl N-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]carbamate

propan-2-yl N-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]carbamate (PubChem CID 11736576) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is propan-2-yl N-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]carbamate
PubChem CID11736576
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Namepropan-2-yl N-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]carbamate
SMILESCC(C)OC(=O)N[C@]12CC[C@H](CC1=O)C2(C)C
InChIInChI=1S/C13H21NO3/c1-8(2)17-11(16)14-13-6-5-9(7-10(13)15)12(13,3)4/h8-9H,5-7H2,1-4H3,(H,14,16)/t9-,13-/m1/s1
InChIKeyGHOIKWVCHCWLAZ-NOZJJQNGSA-N
XLogP2.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]carbamate?
The IUPAC name of propan-2-yl N-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]carbamate (CID 11736576) is propan-2-yl N-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]carbamate.
What is the SMILES notation for propan-2-yl N-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]carbamate?
The canonical SMILES for propan-2-yl N-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]carbamate is CC(C)OC(=O)N[C@]12CC[C@H](CC1=O)C2(C)C.
What is the InChIKey of propan-2-yl N-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]carbamate?
The InChIKey is GHOIKWVCHCWLAZ-NOZJJQNGSA-N. The full InChI is InChI=1S/C13H21NO3/c1-8(2)17-11(16)14-13-6-5-9(7-10(13)15)12(13,3)4/h8-9H,5-7H2,1-4H3,(H,14,16)/t9-,13-/m1/s1.
What are the key properties of propan-2-yl N-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]carbamate?
propan-2-yl N-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]carbamate has a molecular weight of 239.31 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]carbamate is sourced from PubChem (CID 11736576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).