methyl 1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylate

C20H20N2O2 — CID 18789537

IUPACmethyl 1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(Cc2ccccc2)CC1c1cccc(C#N)c1
InChIInChI=1S/C20H20N2O2/c1-24-20(23)19-14-22(12-15-6-3-2-4-7-15)13-18(19)17-9-5-8-16(10-17)11-21/h2-10,18-19H,12-14H2,1H3
InChIKeyRSOCNANJOAJISB-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.95
Rot. Bonds4

About methyl 1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylate

methyl 1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylate (PubChem CID 18789537) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is methyl 1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylate
PubChem CID18789537
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Namemethyl 1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(Cc2ccccc2)CC1c1cccc(C#N)c1
InChIInChI=1S/C20H20N2O2/c1-24-20(23)19-14-22(12-15-6-3-2-4-7-15)13-18(19)17-9-5-8-16(10-17)11-21/h2-10,18-19H,12-14H2,1H3
InChIKeyRSOCNANJOAJISB-UHFFFAOYSA-N
XLogP2.95
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylic acid
CID 46839570
methyl 4-(3-cyanophenyl)-1-[[2-(2-cyanophenyl)sulfanylphenyl]methyl]pyrrolidine-3-carboxylate
CID 18789551
methyl (3R,4R)-1-benzyl-4-(3-phenylmethoxyphenyl)pyrrolidine-3-carboxylate
CID 58977900
methyl (3S,4R)-1-[(4-cyanophenyl)methyl]-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate
CID 127265994
1-benzyl-4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid
CID 75217583
(3S,4R)-1-benzyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 57356373
methyl (3R,4S)-1-benzyl-4-(2,4-dimethylphenyl)pyrrolidine-3-carboxylate
CID 143041398
ethyl (3R,4S)-1-benzyl-4-phenylpyrrolidine-3-carboxylate
CID 12922289
methyl (3S,4R)-1-benzyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate
CID 59131001
methyl (3R,4S)-1-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 54529313
methyl (3S,4R)-1-benzyl-4-(2-methylphenyl)pyrrolidine-3-carboxylate
CID 59563644
(3R,4S)-1-benzyl-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 46839560

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylate (CID 18789537) is methyl 1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylate is COC(=O)C1CN(Cc2ccccc2)CC1c1cccc(C#N)c1.
What is the InChIKey of methyl 1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylate?
The InChIKey is RSOCNANJOAJISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-24-20(23)19-14-22(12-15-6-3-2-4-7-15)13-18(19)17-9-5-8-16(10-17)11-21/h2-10,18-19H,12-14H2,1H3.
What are the key properties of methyl 1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylate?
methyl 1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylate has a molecular weight of 320.39 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 18789537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).