methyl (2S,3S)-3-naphthalen-2-ylbicyclo[3.2.1]octane-2-carboxylate

C20H22O2 — CID 71450818

IUPACmethyl (2S,3S)-3-naphthalen-2-ylbicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@H]1C2CCC(C2)C[C@@H]1c1ccc2ccccc2c1
InChIInChI=1S/C20H22O2/c1-22-20(21)19-17-7-6-13(10-17)11-18(19)16-9-8-14-4-2-3-5-15(14)12-16/h2-5,8-9,12-13,17-19H,6-7,10-11H2,1H3/t13?,17?,18-,19+/m1/s1
InChIKeyMMQIRPMTFUSCNV-NZFXJPAUSA-N
MW294.39 g/mol
LogP4.53
Rot. Bonds2

About methyl (2S,3S)-3-naphthalen-2-ylbicyclo[3.2.1]octane-2-carboxylate

methyl (2S,3S)-3-naphthalen-2-ylbicyclo[3.2.1]octane-2-carboxylate (PubChem CID 71450818) has the molecular formula C20H22O2 and a molecular weight of 294.39 g/mol. Its IUPAC name is methyl (2S,3S)-3-naphthalen-2-ylbicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-naphthalen-2-ylbicyclo[3.2.1]octane-2-carboxylate
PubChem CID71450818
Molecular FormulaC20H22O2
Molecular Weight294.39 g/mol
Exact Mass294.16
IUPAC Namemethyl (2S,3S)-3-naphthalen-2-ylbicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@H]1C2CCC(C2)C[C@@H]1c1ccc2ccccc2c1
InChIInChI=1S/C20H22O2/c1-22-20(21)19-17-7-6-13(10-17)11-18(19)16-9-8-14-4-2-3-5-15(14)12-16/h2-5,8-9,12-13,17-19H,6-7,10-11H2,1H3/t13?,17?,18-,19+/m1/s1
InChIKeyMMQIRPMTFUSCNV-NZFXJPAUSA-N
XLogP4.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-naphthalen-2-ylbicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (2S,3S)-3-naphthalen-2-ylbicyclo[3.2.1]octane-2-carboxylate (CID 71450818) is methyl (2S,3S)-3-naphthalen-2-ylbicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-naphthalen-2-ylbicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-naphthalen-2-ylbicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@H]1C2CCC(C2)C[C@@H]1c1ccc2ccccc2c1.
What is the InChIKey of methyl (2S,3S)-3-naphthalen-2-ylbicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is MMQIRPMTFUSCNV-NZFXJPAUSA-N. The full InChI is InChI=1S/C20H22O2/c1-22-20(21)19-17-7-6-13(10-17)11-18(19)16-9-8-14-4-2-3-5-15(14)12-16/h2-5,8-9,12-13,17-19H,6-7,10-11H2,1H3/t13?,17?,18-,19+/m1/s1.
What are the key properties of methyl (2S,3S)-3-naphthalen-2-ylbicyclo[3.2.1]octane-2-carboxylate?
methyl (2S,3S)-3-naphthalen-2-ylbicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 294.39 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-naphthalen-2-ylbicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 71450818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).