methyl 2-(2-chloro-6-cyanophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate

C16H17ClN2O2 — CID 133449969

IUPACmethyl 2-(2-chloro-6-cyanophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
SMILESCOC(=O)C12CCCC1CN(c1c(Cl)cccc1C#N)C2
InChIInChI=1S/C16H17ClN2O2/c1-21-15(20)16-7-3-5-12(16)9-19(10-16)14-11(8-18)4-2-6-13(14)17/h2,4,6,12H,3,5,7,9-10H2,1H3
InChIKeyHQIBYTSVXFLUGC-UHFFFAOYSA-N
MW304.78 g/mol
LogP2.99
Rot. Bonds2

About methyl 2-(2-chloro-6-cyanophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate

methyl 2-(2-chloro-6-cyanophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate (PubChem CID 133449969) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is methyl 2-(2-chloro-6-cyanophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-chloro-6-cyanophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
PubChem CID133449969
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Namemethyl 2-(2-chloro-6-cyanophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
SMILESCOC(=O)C12CCCC1CN(c1c(Cl)cccc1C#N)C2
InChIInChI=1S/C16H17ClN2O2/c1-21-15(20)16-7-3-5-12(16)9-19(10-16)14-11(8-18)4-2-6-13(14)17/h2,4,6,12H,3,5,7,9-10H2,1H3
InChIKeyHQIBYTSVXFLUGC-UHFFFAOYSA-N
XLogP2.99
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-(2-chloro-6-cyanophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate with MolForge

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Related Compounds

methyl 2-(3-chloro-5-cyano-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 133449808
methyl 2-(3-cyano-6-fluoro-8-methylquinolin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 133450272
methyl 2-[4-cyano-2-(trifluoromethyl)phenyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 133450125
methyl 2-(3-fluoro-2-nitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 133450310
methyl 2-(2,4-dinitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 133450239
methyl 2-(2-bromo-4-nitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 133450045
1-(2-chloro-6-cyanophenyl)piperidine-3-carboxylic acid
CID 120964825
methyl 2-[4-(2-chloro-6-cyanophenyl)piperazin-1-yl]acetate
CID 133333954
methyl 2-[4-(difluoromethylsulfonyl)phenyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 133450274
methyl 2-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 133450067
methyl 2-[4-(2-chloro-6-cyanophenyl)morpholin-2-yl]acetate
CID 71862321
3-chloro-2-[(3S)-3-hydroxy-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]benzonitrile
CID 129491496

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chloro-6-cyanophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
The IUPAC name of methyl 2-(2-chloro-6-cyanophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate (CID 133449969) is methyl 2-(2-chloro-6-cyanophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate.
What is the SMILES notation for methyl 2-(2-chloro-6-cyanophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
The canonical SMILES for methyl 2-(2-chloro-6-cyanophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate is COC(=O)C12CCCC1CN(c1c(Cl)cccc1C#N)C2.
What is the InChIKey of methyl 2-(2-chloro-6-cyanophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
The InChIKey is HQIBYTSVXFLUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-21-15(20)16-7-3-5-12(16)9-19(10-16)14-11(8-18)4-2-6-13(14)17/h2,4,6,12H,3,5,7,9-10H2,1H3.
What are the key properties of methyl 2-(2-chloro-6-cyanophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
methyl 2-(2-chloro-6-cyanophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate has a molecular weight of 304.78 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chloro-6-cyanophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate is sourced from PubChem (CID 133449969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).