methyl 1-(2-cyano-5-methoxyphenyl)pyrrolidine-3-carboxylate

C14H16N2O3 — CID 81305780

IUPACmethyl 1-(2-cyano-5-methoxyphenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(c2cc(OC)ccc2C#N)C1
InChIInChI=1S/C14H16N2O3/c1-18-12-4-3-10(8-15)13(7-12)16-6-5-11(9-16)14(17)19-2/h3-4,7,11H,5-6,9H2,1-2H3
InChIKeyVOVPYFBMJLMXPL-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.57
Rot. Bonds3

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

methyl 1-(2-cyano-5-methoxyphenyl)pyrrolidine-3-carboxylate (PubChem CID 81305780) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is methyl 1-(2-cyano-5-methoxyphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-cyano-5-methoxyphenyl)pyrrolidine-3-carboxylate
PubChem CID81305780
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Namemethyl 1-(2-cyano-5-methoxyphenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(c2cc(OC)ccc2C#N)C1
InChIInChI=1S/C14H16N2O3/c1-18-12-4-3-10(8-15)13(7-12)16-6-5-11(9-16)14(17)19-2/h3-4,7,11H,5-6,9H2,1-2H3
InChIKeyVOVPYFBMJLMXPL-UHFFFAOYSA-N
XLogP1.57
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(2-cyano-5-methoxyphenyl)piperidine-3-carboxylate
CID 81296564
methyl 1-(5-methoxy-2-nitrophenyl)pyrrolidine-3-carboxylate
CID 79033589
methyl 1-(2-cyano-5-methoxyphenyl)-4-methylpyrrolidine-3-carboxylate
CID 81305704
methyl 1-(4-cyano-3-pyridinyl)pyrrolidine-3-carboxylate
CID 114287746
methyl 1-(2-cyanophenyl)piperidine-3-carboxylate
CID 78920451
2-(3-hydroxypiperidin-1-yl)-4-methoxybenzonitrile
CID 81299499
1-(2-cyano-5-methoxyphenyl)pyrrolidine-2-carboxylic acid
CID 81300236
methyl 1-(2-cyano-4-fluorophenyl)piperidine-4-carboxylate
CID 63673144
2-[1-(2-cyano-5-methoxyphenyl)azetidin-3-yl]acetic acid
CID 81300146
methyl 1-[2-cyano-5-(2-fluorophenyl)phenyl]piperidine-4-carboxylate
CID 171037847
(2S)-2-[[(3S)-1-(2-cyano-4-methoxyphenyl)pyrrolidin-3-yl]amino]propanamide
CID 67060597
4-methoxy-2-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]benzonitrile
CID 81298843

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-cyano-5-methoxyphenyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(2-cyano-5-methoxyphenyl)pyrrolidine-3-carboxylate (CID 81305780) is methyl 1-(2-cyano-5-methoxyphenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(2-cyano-5-methoxyphenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(2-cyano-5-methoxyphenyl)pyrrolidine-3-carboxylate is COC(=O)C1CCN(c2cc(OC)ccc2C#N)C1.
What is the InChIKey of methyl 1-(2-cyano-5-methoxyphenyl)pyrrolidine-3-carboxylate?
The InChIKey is VOVPYFBMJLMXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-18-12-4-3-10(8-15)13(7-12)16-6-5-11(9-16)14(17)19-2/h3-4,7,11H,5-6,9H2,1-2H3.
What are the key properties of methyl 1-(2-cyano-5-methoxyphenyl)pyrrolidine-3-carboxylate?
methyl 1-(2-cyano-5-methoxyphenyl)pyrrolidine-3-carboxylate has a molecular weight of 260.29 g/mol, XLogP of 1.57, 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)pyrrolidine-3-carboxylate is sourced from PubChem (CID 81305780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).