methyl 1-(2-cyano-5-methoxyphenyl)-4-methylpyrrolidine-3-carboxylate

C15H18N2O3 — CID 81305704

IUPACmethyl 1-(2-cyano-5-methoxyphenyl)-4-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(c2cc(OC)ccc2C#N)CC1C
InChIInChI=1S/C15H18N2O3/c1-10-8-17(9-13(10)15(18)20-3)14-6-12(19-2)5-4-11(14)7-16/h4-6,10,13H,8-9H2,1-3H3
InChIKeyRXEYVGTVNOAKHU-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.81
Rot. Bonds3

About methyl 1-(2-cyano-5-methoxyphenyl)-4-methylpyrrolidine-3-carboxylate

methyl 1-(2-cyano-5-methoxyphenyl)-4-methylpyrrolidine-3-carboxylate (PubChem CID 81305704) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is methyl 1-(2-cyano-5-methoxyphenyl)-4-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-cyano-5-methoxyphenyl)-4-methylpyrrolidine-3-carboxylate
PubChem CID81305704
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Namemethyl 1-(2-cyano-5-methoxyphenyl)-4-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(c2cc(OC)ccc2C#N)CC1C
InChIInChI=1S/C15H18N2O3/c1-10-8-17(9-13(10)15(18)20-3)14-6-12(19-2)5-4-11(14)7-16/h4-6,10,13H,8-9H2,1-3H3
InChIKeyRXEYVGTVNOAKHU-UHFFFAOYSA-N
XLogP1.81
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-cyano-5-methoxyphenyl)-4-methylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(2-cyano-5-methoxyphenyl)-4-methylpyrrolidine-3-carboxylate (CID 81305704) is methyl 1-(2-cyano-5-methoxyphenyl)-4-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(2-cyano-5-methoxyphenyl)-4-methylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(2-cyano-5-methoxyphenyl)-4-methylpyrrolidine-3-carboxylate is COC(=O)C1CN(c2cc(OC)ccc2C#N)CC1C.
What is the InChIKey of methyl 1-(2-cyano-5-methoxyphenyl)-4-methylpyrrolidine-3-carboxylate?
The InChIKey is RXEYVGTVNOAKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-10-8-17(9-13(10)15(18)20-3)14-6-12(19-2)5-4-11(14)7-16/h4-6,10,13H,8-9H2,1-3H3.
What are the key properties of methyl 1-(2-cyano-5-methoxyphenyl)-4-methylpyrrolidine-3-carboxylate?
methyl 1-(2-cyano-5-methoxyphenyl)-4-methylpyrrolidine-3-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-cyano-5-methoxyphenyl)-4-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 81305704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).