methyl (1R,2S,3S,4S)-3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate

C12H18O2 — CID 138977192

IUPACmethyl (1R,2S,3S,4S)-3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C(C)C)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C12H18O2/c1-7(2)10-8-4-5-9(6-8)11(10)12(13)14-3/h4-5,7-11H,6H2,1-3H3/t8-,9+,10+,11+/m1/s1
InChIKeyNZIOQBJEHJKDDO-RCWTZXSCSA-N
MW194.27 g/mol
LogP2.25
Rot. Bonds2

About methyl (1R,2S,3S,4S)-3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate

methyl (1R,2S,3S,4S)-3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 138977192) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is methyl (1R,2S,3S,4S)-3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3S,4S)-3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID138977192
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Namemethyl (1R,2S,3S,4S)-3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C(C)C)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C12H18O2/c1-7(2)10-8-4-5-9(6-8)11(10)12(13)14-3/h4-5,7-11H,6H2,1-3H3/t8-,9+,10+,11+/m1/s1
InChIKeyNZIOQBJEHJKDDO-RCWTZXSCSA-N
XLogP2.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1R,2S,3S,4S)-3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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Related Compounds

Ethyl 5-norbornene-2-carboxylate
CID 24986
5-Norbornene-2-carboxylic acid
CID 78949
Dimethyl carbate
CID 10921747
Dimethyl bicyclo(2.2.1)hept-5-ene-2,3-dicarboxylate
CID 38295
2-Methyl bicyclo(2.2.1)hept-5-ene-2,3-dicarboxylate
CID 98465
Ethyl 3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15904484
2-Methylbicyclo[2.2.1]-5-heptene-2-carboxylic acid
CID 136650
Methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 250075
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (2-endo,3-exo)-
CID 121232747
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 1,1-dimethylethyl ester
CID 15607334
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2R,3R,4S)-rel-
CID 121232748
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2S,3S,4S)-rel-
CID 131866362

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3S,4S)-3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl (1R,2S,3S,4S)-3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 138977192) is methyl (1R,2S,3S,4S)-3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,3S,4S)-3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl (1R,2S,3S,4S)-3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)[C@@H]1[C@@H](C(C)C)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of methyl (1R,2S,3S,4S)-3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is NZIOQBJEHJKDDO-RCWTZXSCSA-N. The full InChI is InChI=1S/C12H18O2/c1-7(2)10-8-4-5-9(6-8)11(10)12(13)14-3/h4-5,7-11H,6H2,1-3H3/t8-,9+,10+,11+/m1/s1.
What are the key properties of methyl (1R,2S,3S,4S)-3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl (1R,2S,3S,4S)-3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 194.27 g/mol, XLogP of 2.25, 2 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-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 138977192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).