1-[[2-(4-methylphenoxy)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid

C20H22N2O4 — CID 122001134

IUPAC1-[[2-(4-methylphenoxy)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(Oc2ccccc2CNC(=O)N2CCC(C(=O)O)C2)cc1
InChIInChI=1S/C20H22N2O4/c1-14-6-8-17(9-7-14)26-18-5-3-2-4-15(18)12-21-20(25)22-11-10-16(13-22)19(23)24/h2-9,16H,10-13H2,1H3,(H,21,25)(H,23,24)
InChIKeyGEHXVHNGZDLOIO-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.40
Rot. Bonds5

About 1-[[2-(4-methylphenoxy)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid

1-[[2-(4-methylphenoxy)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122001134) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-[[2-(4-methylphenoxy)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(4-methylphenoxy)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122001134
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name1-[[2-(4-methylphenoxy)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(Oc2ccccc2CNC(=O)N2CCC(C(=O)O)C2)cc1
InChIInChI=1S/C20H22N2O4/c1-14-6-8-17(9-7-14)26-18-5-3-2-4-15(18)12-21-20(25)22-11-10-16(13-22)19(23)24/h2-9,16H,10-13H2,1H3,(H,21,25)(H,23,24)
InChIKeyGEHXVHNGZDLOIO-UHFFFAOYSA-N
XLogP3.40
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[2-(3-methylphenoxy)phenyl]methylcarbamoyl]piperidine-4-carboxylic acid
CID 122001141
2-[[2-(4-methylphenoxy)phenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120976878
1-[[2-(4-methylphenoxy)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122074253
1-[(2-methoxyphenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122121860
(2R)-N-[[2-(4-methylphenoxy)phenyl]methyl]-5-oxopyrrolidine-2-carboxamide
CID 95346618
1-[2-(2-ethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122000455
1-[(2-cyclopentyloxyphenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122322
1-[(2-chloro-6-methoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 103293154
1-[(4-chloro-2-ethoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122007640
(2S,4S)-2-methyl-N-[[2-(4-methylphenoxy)phenyl]methyl]piperidine-4-carboxamide
CID 120631457
1-N-[(2-cyclopentyloxyphenyl)methyl]pyrrolidine-1,3-dicarboxamide
CID 56797916
1-[[2-(3-methoxypropoxy)-4-methylphenyl]methylcarbamoyl]piperidine-4-carboxylic acid
CID 122005892

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-methylphenoxy)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[2-(4-methylphenoxy)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 122001134) is 1-[[2-(4-methylphenoxy)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-(4-methylphenoxy)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-(4-methylphenoxy)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid is Cc1ccc(Oc2ccccc2CNC(=O)N2CCC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[[2-(4-methylphenoxy)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is GEHXVHNGZDLOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-14-6-8-17(9-7-14)26-18-5-3-2-4-15(18)12-21-20(25)22-11-10-16(13-22)19(23)24/h2-9,16H,10-13H2,1H3,(H,21,25)(H,23,24).
What are the key properties of 1-[[2-(4-methylphenoxy)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid?
1-[[2-(4-methylphenoxy)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 354.41 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-methylphenoxy)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122001134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).