methyl (1R,2S,3S,4S)-3-triphenylstannylbicyclo[2.2.1]heptane-2-carboxylate

C27H28O2Sn — CID 10815341

IUPACmethyl (1R,2S,3S,4S)-3-triphenylstannylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1[Sn](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C9H13O2.3C6H5.Sn/c1-11-9(10)8-5-6-2-3-7(8)4-6;3*1-2-4-6-5-3-1;/h5-8H,2-4H2,1H3;3*1-5H;/t6-,7+,8-;;;;/m0..../s1
InChIKeyQQOMSUWRLOAKKO-IDAKGYGSSA-N
MW503.23 g/mol
LogP3.75
Rot. Bonds5

About methyl (1R,2S,3S,4S)-3-triphenylstannylbicyclo[2.2.1]heptane-2-carboxylate

methyl (1R,2S,3S,4S)-3-triphenylstannylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 10815341) has the molecular formula C27H28O2Sn and a molecular weight of 503.23 g/mol. Its IUPAC name is methyl (1R,2S,3S,4S)-3-triphenylstannylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3S,4S)-3-triphenylstannylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID10815341
Molecular FormulaC27H28O2Sn
Molecular Weight503.23 g/mol
Exact Mass504.11
IUPAC Namemethyl (1R,2S,3S,4S)-3-triphenylstannylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1[Sn](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C9H13O2.3C6H5.Sn/c1-11-9(10)8-5-6-2-3-7(8)4-6;3*1-2-4-6-5-3-1;/h5-8H,2-4H2,1H3;3*1-5H;/t6-,7+,8-;;;;/m0..../s1
InChIKeyQQOMSUWRLOAKKO-IDAKGYGSSA-N
XLogP3.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.23
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-2-carboxylate
CID 54337610
methyl (1S,2S,3R,4S)-3-(9H-fluoren-9-ylamino)bicyclo[2.2.1]heptane-2-carboxylate
CID 132962053
methyl 3-carbamoylbicyclo[2.2.1]heptane-2-carboxylate
CID 14331163
methyl (1R,2R,3S,4S)-3-carbamoylbicyclo[2.2.1]heptane-2-carboxylate
CID 14331165
(1S,2S,3R,4R)-3-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylate
CID 11906386
methyl 3-iodobicyclo[2.2.1]heptane-2-carboxylate
CID 134934568
dimethyl (1R,6R,8S)-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecane-10,11-dicarboxylate
CID 163320232
dimethyl (1R,2R,3S,4S)-7-benzoyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 101084021
3-methoxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid
CID 58339464
methyl (1S,2S,3S,4S)-3-[(2-methoxyphenyl)sulfonylamino]bicyclo[2.2.1]heptane-2-carboxylate
CID 98177791
(1S,2R,3S,4S)-3-[(2-methoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124581474
methyl (1S,2R,3R,4S)-3-[(2,6-difluorobenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 129426383

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3S,4S)-3-triphenylstannylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (1R,2S,3S,4S)-3-triphenylstannylbicyclo[2.2.1]heptane-2-carboxylate (CID 10815341) is methyl (1R,2S,3S,4S)-3-triphenylstannylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,3S,4S)-3-triphenylstannylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (1R,2S,3S,4S)-3-triphenylstannylbicyclo[2.2.1]heptane-2-carboxylate is COC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1[Sn](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (1R,2S,3S,4S)-3-triphenylstannylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is QQOMSUWRLOAKKO-IDAKGYGSSA-N. The full InChI is InChI=1S/C9H13O2.3C6H5.Sn/c1-11-9(10)8-5-6-2-3-7(8)4-6;3*1-2-4-6-5-3-1;/h5-8H,2-4H2,1H3;3*1-5H;/t6-,7+,8-;;;;/m0..../s1.
What are the key properties of methyl (1R,2S,3S,4S)-3-triphenylstannylbicyclo[2.2.1]heptane-2-carboxylate?
methyl (1R,2S,3S,4S)-3-triphenylstannylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 503.23 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3S,4S)-3-triphenylstannylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 10815341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).