methyl (1S,2R,4S)-2-(1-hydroxypropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

C12H18O3 — CID 134980156

IUPACmethyl (1S,2R,4S)-2-(1-hydroxypropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCC(O)[C@@]1(C(=O)OC)C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C12H18O3/c1-3-10(13)12(11(14)15-2)7-8-4-5-9(12)6-8/h4-5,8-10,13H,3,6-7H2,1-2H3/t8-,9+,10?,12+/m0/s1
InChIKeyZNCDPMGLEHOFKB-RQKPETMDSA-N
MW210.27 g/mol
LogP1.51
Rot. Bonds3

About methyl (1S,2R,4S)-2-(1-hydroxypropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

methyl (1S,2R,4S)-2-(1-hydroxypropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 134980156) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is methyl (1S,2R,4S)-2-(1-hydroxypropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,4S)-2-(1-hydroxypropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID134980156
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namemethyl (1S,2R,4S)-2-(1-hydroxypropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCC(O)[C@@]1(C(=O)OC)C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C12H18O3/c1-3-10(13)12(11(14)15-2)7-8-4-5-9(12)6-8/h4-5,8-10,13H,3,6-7H2,1-2H3/t8-,9+,10?,12+/m0/s1
InChIKeyZNCDPMGLEHOFKB-RQKPETMDSA-N
XLogP1.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,4S,5S,10R)-10-hydroxy-8-methyl-1-propan-2-ylspiro[4.5]dec-7-ene-4-carboxylic acid
CID 155556588
3-[(1S,6R)-6-(acetyloxymethyl)-6-ethoxycarbonylcyclohex-2-en-1-yl]propanoic acid
CID 10637797
dimethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 134980504
Ethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21922344
5-t-Butylcarboxynorbornene
CID 22218989
1-[2-(Hydroxymethyl)bicyclo[2.2.1]hept-5-EN-2-YL]ethan-1-one
CID 12893798
[5,5,5-Trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate
CID 57944200
[1,1,1-Trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 57954210
[4-(Difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 58789603
2-(Hydroxymethyl)-3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 69864438
3-Fluoro-2-(hydroxymethyl)-3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 69865401
(E,2S)-2-cyclopentyl-6-fluoro-3-hydroxy-2-[(Z,1R)-1-hydroxy-6-methoxy-6-oxohex-3-enyl]dec-3-enoic acid
CID 70524787

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,4S)-2-(1-hydroxypropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl (1S,2R,4S)-2-(1-hydroxypropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 134980156) is methyl (1S,2R,4S)-2-(1-hydroxypropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1S,2R,4S)-2-(1-hydroxypropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl (1S,2R,4S)-2-(1-hydroxypropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is CCC(O)[C@@]1(C(=O)OC)C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of methyl (1S,2R,4S)-2-(1-hydroxypropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is ZNCDPMGLEHOFKB-RQKPETMDSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-10(13)12(11(14)15-2)7-8-4-5-9(12)6-8/h4-5,8-10,13H,3,6-7H2,1-2H3/t8-,9+,10?,12+/m0/s1.
What are the key properties of methyl (1S,2R,4S)-2-(1-hydroxypropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl (1S,2R,4S)-2-(1-hydroxypropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 210.27 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,4S)-2-(1-hydroxypropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 134980156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).