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

C15H16ClN3O2 — CID 133449808

IUPACmethyl 2-(3-chloro-5-cyano-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
SMILESCOC(=O)C12CCCC1CN(c1ncc(C#N)cc1Cl)C2
InChIInChI=1S/C15H16ClN3O2/c1-21-14(20)15-4-2-3-11(15)8-19(9-15)13-12(16)5-10(6-17)7-18-13/h5,7,11H,2-4,8-9H2,1H3
InChIKeyNPKYYFMINPTFBI-UHFFFAOYSA-N
MW305.76 g/mol
LogP2.39
Rot. Bonds2

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

methyl 2-(3-chloro-5-cyano-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate (PubChem CID 133449808) has the molecular formula C15H16ClN3O2 and a molecular weight of 305.76 g/mol. Its IUPAC name is methyl 2-(3-chloro-5-cyano-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-chloro-5-cyano-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
PubChem CID133449808
Molecular FormulaC15H16ClN3O2
Molecular Weight305.76 g/mol
Exact Mass305.09
IUPAC Namemethyl 2-(3-chloro-5-cyano-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
SMILESCOC(=O)C12CCCC1CN(c1ncc(C#N)cc1Cl)C2
InChIInChI=1S/C15H16ClN3O2/c1-21-14(20)15-4-2-3-11(15)8-19(9-15)13-12(16)5-10(6-17)7-18-13/h5,7,11H,2-4,8-9H2,1H3
InChIKeyNPKYYFMINPTFBI-UHFFFAOYSA-N
XLogP2.39
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chloro-5-cyano-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
The IUPAC name of methyl 2-(3-chloro-5-cyano-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate (CID 133449808) is methyl 2-(3-chloro-5-cyano-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate.
What is the SMILES notation for methyl 2-(3-chloro-5-cyano-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
The canonical SMILES for methyl 2-(3-chloro-5-cyano-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate is COC(=O)C12CCCC1CN(c1ncc(C#N)cc1Cl)C2.
What is the InChIKey of methyl 2-(3-chloro-5-cyano-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
The InChIKey is NPKYYFMINPTFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O2/c1-21-14(20)15-4-2-3-11(15)8-19(9-15)13-12(16)5-10(6-17)7-18-13/h5,7,11H,2-4,8-9H2,1H3.
What are the key properties of methyl 2-(3-chloro-5-cyano-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
methyl 2-(3-chloro-5-cyano-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate has a molecular weight of 305.76 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chloro-5-cyano-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate is sourced from PubChem (CID 133449808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).