(1S,3S,4R)-4-methyl-3-phenylmethoxy-7-oxabicyclo[2.2.1]heptane-1-carbonitrile

C15H17NO2 — CID 70442331

IUPAC(1S,3S,4R)-4-methyl-3-phenylmethoxy-7-oxabicyclo[2.2.1]heptane-1-carbonitrile
SMILESC[C@@]12CC[C@@](C#N)(C[C@@H]1OCc1ccccc1)O2
InChIInChI=1S/C15H17NO2/c1-14-7-8-15(11-16,18-14)9-13(14)17-10-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3/t13-,14+,15-/m0/s1
InChIKeyRWQJHHOPNXNTKX-ZNMIVQPWSA-N
MW243.31 g/mol
LogP2.81
Rot. Bonds3

About (1S,3S,4R)-4-methyl-3-phenylmethoxy-7-oxabicyclo[2.2.1]heptane-1-carbonitrile

(1S,3S,4R)-4-methyl-3-phenylmethoxy-7-oxabicyclo[2.2.1]heptane-1-carbonitrile (PubChem CID 70442331) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is (1S,3S,4R)-4-methyl-3-phenylmethoxy-7-oxabicyclo[2.2.1]heptane-1-carbonitrile.

Molecular Properties

Compound Name(1S,3S,4R)-4-methyl-3-phenylmethoxy-7-oxabicyclo[2.2.1]heptane-1-carbonitrile
PubChem CID70442331
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name(1S,3S,4R)-4-methyl-3-phenylmethoxy-7-oxabicyclo[2.2.1]heptane-1-carbonitrile
SMILESC[C@@]12CC[C@@](C#N)(C[C@@H]1OCc1ccccc1)O2
InChIInChI=1S/C15H17NO2/c1-14-7-8-15(11-16,18-14)9-13(14)17-10-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3/t13-,14+,15-/m0/s1
InChIKeyRWQJHHOPNXNTKX-ZNMIVQPWSA-N
XLogP2.81
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,3S,4R)-4-methyl-3-phenylmethoxy-7-oxabicyclo[2.2.1]heptane-1-carbonitrile with MolForge

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Related Compounds

benzyl 2-[(1S,3S,4R)-4-methyl-3-phenylmethoxy-7-oxabicyclo[2.2.1]heptan-1-yl]acetate
CID 70456066
(1R,2S,5S)-5-methoxy-1-methyl-2-phenylmethoxy-9-oxabicyclo[3.3.1]nonane
CID 67906969
[(1R,2R)-2-methyl-2-phenylcyclopropyl]oxymethylbenzene
CID 100970284
(1R,4S,6S)-1,3,3-trimethyl-6-phenylmethoxy-2-oxabicyclo[2.2.1]heptane-4-carboxamide
CID 70456584
cis-(1S,2S)-1-methyl-2-phenylmethoxycyclobutan-1-ol
CID 167259654
1-methyl-2-phenylmethoxycyclobutan-1-ol
CID 154122310
(1R,2S,4R,5R)-4-methoxy-1-methyl-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane
CID 170851119
(4R)-3,3-dimethyl-4-phenylmethoxyoxolane
CID 68901005
1,3,3-trimethyl-6-phenylmethoxy-N-[[(1R,4S,6S)-1,3,3-trimethyl-6-phenylmethoxy-2-oxabicyclo[2.2.1]heptane-4-carbonyl]carbamoyl]-2-oxabicyclo[2.2.1]heptane-4-carboxamide
CID 70469630
(1R,2S,4S)-2-[(4-methoxyphenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
CID 70442191
(4S,6R)-2-methyl-5-phenylmethoxy-4,6-bis(phenylmethoxymethyl)-1,3-dioxane-2-carbonitrile
CID 11294426
[(1R,2R)-2-methoxy-2-methylcyclopentyl]oxymethylbenzene
CID 101022105

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R)-4-methyl-3-phenylmethoxy-7-oxabicyclo[2.2.1]heptane-1-carbonitrile?
The IUPAC name of (1S,3S,4R)-4-methyl-3-phenylmethoxy-7-oxabicyclo[2.2.1]heptane-1-carbonitrile (CID 70442331) is (1S,3S,4R)-4-methyl-3-phenylmethoxy-7-oxabicyclo[2.2.1]heptane-1-carbonitrile.
What is the SMILES notation for (1S,3S,4R)-4-methyl-3-phenylmethoxy-7-oxabicyclo[2.2.1]heptane-1-carbonitrile?
The canonical SMILES for (1S,3S,4R)-4-methyl-3-phenylmethoxy-7-oxabicyclo[2.2.1]heptane-1-carbonitrile is C[C@@]12CC[C@@](C#N)(C[C@@H]1OCc1ccccc1)O2.
What is the InChIKey of (1S,3S,4R)-4-methyl-3-phenylmethoxy-7-oxabicyclo[2.2.1]heptane-1-carbonitrile?
The InChIKey is RWQJHHOPNXNTKX-ZNMIVQPWSA-N. The full InChI is InChI=1S/C15H17NO2/c1-14-7-8-15(11-16,18-14)9-13(14)17-10-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3/t13-,14+,15-/m0/s1.
What are the key properties of (1S,3S,4R)-4-methyl-3-phenylmethoxy-7-oxabicyclo[2.2.1]heptane-1-carbonitrile?
(1S,3S,4R)-4-methyl-3-phenylmethoxy-7-oxabicyclo[2.2.1]heptane-1-carbonitrile has a molecular weight of 243.31 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R)-4-methyl-3-phenylmethoxy-7-oxabicyclo[2.2.1]heptane-1-carbonitrile is sourced from PubChem (CID 70442331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).