ethyl (1R,2R,3R,4S)-3-chlorobicyclo[2.2.1]hept-5-ene-2-carboxylate

C10H13ClO2 — CID 130762369

IUPACethyl (1R,2R,3R,4S)-3-chlorobicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](Cl)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C10H13ClO2/c1-2-13-10(12)8-6-3-4-7(5-6)9(8)11/h3-4,6-9H,2,5H2,1H3/t6-,7+,8-,9+/m0/s1
InChIKeyNLDJBQLCMSMOAS-UYXSQOIJSA-N
MW200.66 g/mol
LogP1.98
Rot. Bonds2

About ethyl (1R,2R,3R,4S)-3-chlorobicyclo[2.2.1]hept-5-ene-2-carboxylate

ethyl (1R,2R,3R,4S)-3-chlorobicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 130762369) has the molecular formula C10H13ClO2 and a molecular weight of 200.66 g/mol. Its IUPAC name is ethyl (1R,2R,3R,4S)-3-chlorobicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,3R,4S)-3-chlorobicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID130762369
Molecular FormulaC10H13ClO2
Molecular Weight200.66 g/mol
Exact Mass200.06
IUPAC Nameethyl (1R,2R,3R,4S)-3-chlorobicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](Cl)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C10H13ClO2/c1-2-13-10(12)8-6-3-4-7(5-6)9(8)11/h3-4,6-9H,2,5H2,1H3/t6-,7+,8-,9+/m0/s1
InChIKeyNLDJBQLCMSMOAS-UYXSQOIJSA-N
XLogP1.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.66
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1R,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 46835766
ethyl (1R,2S,3S,4S)-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102174206
ethyl (1R,2R,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 86327414
ethyl (2R,3S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 13396162
(1S,2S,3S,4R)-3-ethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 13005433
ethyl (1S,2R,3S,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11886809
ethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate
CID 98525001
5-ethoxycarbonyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 141321163
ethyl 3-hydroxybicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 118520826
ethyl (6R)-6-hydroxytricyclo[5.3.1.03,8]undec-9-ene-2-carboxylate
CID 135036680
bis(diethoxyphosphorylmethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 132582718
dimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 98044884

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,3R,4S)-3-chlorobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of ethyl (1R,2R,3R,4S)-3-chlorobicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 130762369) is ethyl (1R,2R,3R,4S)-3-chlorobicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for ethyl (1R,2R,3R,4S)-3-chlorobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for ethyl (1R,2R,3R,4S)-3-chlorobicyclo[2.2.1]hept-5-ene-2-carboxylate is CCOC(=O)[C@@H]1[C@H](Cl)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of ethyl (1R,2R,3R,4S)-3-chlorobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is NLDJBQLCMSMOAS-UYXSQOIJSA-N. The full InChI is InChI=1S/C10H13ClO2/c1-2-13-10(12)8-6-3-4-7(5-6)9(8)11/h3-4,6-9H,2,5H2,1H3/t6-,7+,8-,9+/m0/s1.
What are the key properties of ethyl (1R,2R,3R,4S)-3-chlorobicyclo[2.2.1]hept-5-ene-2-carboxylate?
ethyl (1R,2R,3R,4S)-3-chlorobicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 200.66 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,3R,4S)-3-chlorobicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 130762369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).