(1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) N-phenylcarbamate

C17H23NO3 — CID 3769310

IUPAC(1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) N-phenylcarbamate
SMILESCC(C)C12CCC(C)(O1)C(OC(=O)Nc1ccccc1)C2
InChIInChI=1S/C17H23NO3/c1-12(2)17-10-9-16(3,21-17)14(11-17)20-15(19)18-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3,(H,18,19)
InChIKeyIPYTWWJJNIJNSE-UHFFFAOYSA-N
MW289.37 g/mol
LogP3.97
Rot. Bonds3

About (1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) N-phenylcarbamate

(1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) N-phenylcarbamate (PubChem CID 3769310) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is (1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) N-phenylcarbamate.

Molecular Properties

Compound Name(1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) N-phenylcarbamate
PubChem CID3769310
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name(1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) N-phenylcarbamate
SMILESCC(C)C12CCC(C)(O1)C(OC(=O)Nc1ccccc1)C2
InChIInChI=1S/C17H23NO3/c1-12(2)17-10-9-16(3,21-17)14(11-17)20-15(19)18-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3,(H,18,19)
InChIKeyIPYTWWJJNIJNSE-UHFFFAOYSA-N
XLogP3.97
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1,5,8-Trimethyl-2-oxabicyclo[2.2.2]oct-4-yl)methyl phenylcarbamate
CID 2843536
4-isopropyl-1-methyl-7-oxabicyclo[2.2.1]hept-2-yl N-(3-chlorophenyl)carbamate
CID 3435091
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-phenylcarbamate
CID 51682677
2-Isopropyl-5-methylcyclohexyl phenylcarbamate
CID 10265438
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(2,4-difluorophenyl)carbamate
CID 54405749
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-phenylcarbamate
CID 51563610
[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(2,4-difluorophenyl)carbamate
CID 101620776
(2,5-dimethylcyclohexyl) N-phenylcarbamate
CID 126478009
Bornane, 2-propionate-3-phenylcarbamate
CID 546314
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-phenylcarbamate
CID 14988841
1-[3-(3-methyl-6-phenylhexan-2-yl)oxiran-2-yl]ethyl N-phenylcarbamate
CID 20588554
[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] N-phenylcarbamate
CID 58614609

Frequently Asked Questions

What is the IUPAC name of (1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) N-phenylcarbamate?
The IUPAC name of (1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) N-phenylcarbamate (CID 3769310) is (1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) N-phenylcarbamate.
What is the SMILES notation for (1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) N-phenylcarbamate?
The canonical SMILES for (1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) N-phenylcarbamate is CC(C)C12CCC(C)(O1)C(OC(=O)Nc1ccccc1)C2.
What is the InChIKey of (1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) N-phenylcarbamate?
The InChIKey is IPYTWWJJNIJNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12(2)17-10-9-16(3,21-17)14(11-17)20-15(19)18-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3,(H,18,19).
What are the key properties of (1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) N-phenylcarbamate?
(1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) N-phenylcarbamate has a molecular weight of 289.37 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) N-phenylcarbamate is sourced from PubChem (CID 3769310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).