methyl 1-(3-cyanophenyl)pyrrolidine-2-carboxylate

C13H14N2O2 — CID 72637225

IUPACmethyl 1-(3-cyanophenyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1c1cccc(C#N)c1
InChIInChI=1S/C13H14N2O2/c1-17-13(16)12-6-3-7-15(12)11-5-2-4-10(8-11)9-14/h2,4-5,8,12H,3,6-7H2,1H3
InChIKeyWSOJAEXQBWXKIU-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.70
Rot. Bonds2

About methyl 1-(3-cyanophenyl)pyrrolidine-2-carboxylate

methyl 1-(3-cyanophenyl)pyrrolidine-2-carboxylate (PubChem CID 72637225) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is methyl 1-(3-cyanophenyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-cyanophenyl)pyrrolidine-2-carboxylate
PubChem CID72637225
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Namemethyl 1-(3-cyanophenyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1c1cccc(C#N)c1
InChIInChI=1S/C13H14N2O2/c1-17-13(16)12-6-3-7-15(12)11-5-2-4-10(8-11)9-14/h2,4-5,8,12H,3,6-7H2,1H3
InChIKeyWSOJAEXQBWXKIU-UHFFFAOYSA-N
XLogP1.70
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(4-cyanophenyl)piperidine-2-carboxylate
CID 113330492
3-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]benzoic acid
CID 96706561
methyl 1-(4-cyano-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 62006998
methyl (2R)-1-[3-(3-cyanophenoxy)propyl]pyrrolidine-2-carboxylate
CID 97062500
methyl (2R)-1-pyridin-3-ylpyrrolidine-2-carboxylate
CID 96706511
methyl 1-(4-cyano-2,6-difluorophenyl)piperidine-2-carboxylate
CID 115534551
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)benzonitrile
CID 102816646
methyl (2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylate
CID 96706526
methyl 1-(3-acetamidophenyl)azetidine-2-carboxylate
CID 112581140
(2S)-1-(3-methoxyphenyl)pyrrolidine-2-carboxylic acid
CID 66924554
methyl (2S)-1-[(2S)-4-(3-cyanophenyl)-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxylate
CID 158934956
methyl 1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 103473181

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-cyanophenyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(3-cyanophenyl)pyrrolidine-2-carboxylate (CID 72637225) is methyl 1-(3-cyanophenyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(3-cyanophenyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(3-cyanophenyl)pyrrolidine-2-carboxylate is COC(=O)C1CCCN1c1cccc(C#N)c1.
What is the InChIKey of methyl 1-(3-cyanophenyl)pyrrolidine-2-carboxylate?
The InChIKey is WSOJAEXQBWXKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-17-13(16)12-6-3-7-15(12)11-5-2-4-10(8-11)9-14/h2,4-5,8,12H,3,6-7H2,1H3.
What are the key properties of methyl 1-(3-cyanophenyl)pyrrolidine-2-carboxylate?
methyl 1-(3-cyanophenyl)pyrrolidine-2-carboxylate has a molecular weight of 230.27 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-cyanophenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 72637225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).