methyl 1-[(4-cyano-2-methylphenyl)methyl]-4-methylpyrrolidine-3-carboxylate

C16H20N2O2 — CID 114485238

IUPACmethyl 1-[(4-cyano-2-methylphenyl)methyl]-4-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(Cc2ccc(C#N)cc2C)CC1C
InChIInChI=1S/C16H20N2O2/c1-11-6-13(7-17)4-5-14(11)9-18-8-12(2)15(10-18)16(19)20-3/h4-6,12,15H,8-10H2,1-3H3
InChIKeyNUKLFQHVSUXXFA-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.11
Rot. Bonds3

About methyl 1-[(4-cyano-2-methylphenyl)methyl]-4-methylpyrrolidine-3-carboxylate

methyl 1-[(4-cyano-2-methylphenyl)methyl]-4-methylpyrrolidine-3-carboxylate (PubChem CID 114485238) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is methyl 1-[(4-cyano-2-methylphenyl)methyl]-4-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-cyano-2-methylphenyl)methyl]-4-methylpyrrolidine-3-carboxylate
PubChem CID114485238
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Namemethyl 1-[(4-cyano-2-methylphenyl)methyl]-4-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(Cc2ccc(C#N)cc2C)CC1C
InChIInChI=1S/C16H20N2O2/c1-11-6-13(7-17)4-5-14(11)9-18-8-12(2)15(10-18)16(19)20-3/h4-6,12,15H,8-10H2,1-3H3
InChIKeyNUKLFQHVSUXXFA-UHFFFAOYSA-N
XLogP2.11
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[(4-fluoro-2-methylphenyl)methyl]-4-methylpyrrolidine-3-carboxylate
CID 113346201
4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylbenzonitrile
CID 114485271
methyl 1-[(3-cyano-2-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate
CID 103912372
methyl (2R)-1-[(4-cyano-2-methylphenyl)methyl]piperidine-2-carboxylate
CID 104930222
methyl 2-[4-[(4-cyano-2-methylphenyl)methyl]morpholin-2-yl]acetate
CID 114485245
ethyl 1-[(4-cyano-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 114480965
3-methyl-4-[[3-(methylamino)pyrrolidin-1-yl]methyl]benzonitrile
CID 114484948
methyl 1-[[3-(aminomethyl)-2-fluorophenyl]methyl]-4-methylpyrrolidine-3-carboxylate
CID 107113533
3-methyl-4-(piperidin-1-ylmethyl)benzonitrile
CID 114480957
methyl 1-[(2-chloro-4-cyanophenyl)methyl]pyrrolidine-3-carboxylate
CID 102669654
methyl 1-(furan-3-ylmethyl)-4-methylpyrrolidine-3-carboxylate
CID 83082533
methyl 1-[(2,6-difluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate
CID 113346203

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-cyano-2-methylphenyl)methyl]-4-methylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[(4-cyano-2-methylphenyl)methyl]-4-methylpyrrolidine-3-carboxylate (CID 114485238) is methyl 1-[(4-cyano-2-methylphenyl)methyl]-4-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[(4-cyano-2-methylphenyl)methyl]-4-methylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[(4-cyano-2-methylphenyl)methyl]-4-methylpyrrolidine-3-carboxylate is COC(=O)C1CN(Cc2ccc(C#N)cc2C)CC1C.
What is the InChIKey of methyl 1-[(4-cyano-2-methylphenyl)methyl]-4-methylpyrrolidine-3-carboxylate?
The InChIKey is NUKLFQHVSUXXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-11-6-13(7-17)4-5-14(11)9-18-8-12(2)15(10-18)16(19)20-3/h4-6,12,15H,8-10H2,1-3H3.
What are the key properties of methyl 1-[(4-cyano-2-methylphenyl)methyl]-4-methylpyrrolidine-3-carboxylate?
methyl 1-[(4-cyano-2-methylphenyl)methyl]-4-methylpyrrolidine-3-carboxylate has a molecular weight of 272.35 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-cyano-2-methylphenyl)methyl]-4-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 114485238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).