1-[1-[4-[(3-methylphenyl)methoxy]phenyl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid

C22H26N2O4 — CID 122000526

IUPAC1-[1-[4-[(3-methylphenyl)methoxy]phenyl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCc1cccc(COc2ccc(C(C)NC(=O)N3CCC(C(=O)O)C3)cc2)c1
InChIInChI=1S/C22H26N2O4/c1-15-4-3-5-17(12-15)14-28-20-8-6-18(7-9-20)16(2)23-22(27)24-11-10-19(13-24)21(25)26/h3-9,12,16,19H,10-11,13-14H2,1-2H3,(H,23,27)(H,25,26)
InChIKeyORHIKWMNNNSJLY-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.75
Rot. Bonds6

About 1-[1-[4-[(3-methylphenyl)methoxy]phenyl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid

1-[1-[4-[(3-methylphenyl)methoxy]phenyl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122000526) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 1-[1-[4-[(3-methylphenyl)methoxy]phenyl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-[4-[(3-methylphenyl)methoxy]phenyl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122000526
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name1-[1-[4-[(3-methylphenyl)methoxy]phenyl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCc1cccc(COc2ccc(C(C)NC(=O)N3CCC(C(=O)O)C3)cc2)c1
InChIInChI=1S/C22H26N2O4/c1-15-4-3-5-17(12-15)14-28-20-8-6-18(7-9-20)16(2)23-22(27)24-11-10-19(13-24)21(25)26/h3-9,12,16,19H,10-11,13-14H2,1-2H3,(H,23,27)(H,25,26)
InChIKeyORHIKWMNNNSJLY-UHFFFAOYSA-N
XLogP3.75
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(1S)-1-(3-phenylmethoxyphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122011906
1-[1-(4-methoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 66196818
N-[1-[4-[(3-methylphenyl)methoxy]phenyl]ethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119773817
(2S)-2-amino-N-[1-[4-[(3-methylphenyl)methoxy]phenyl]ethyl]propanamide
CID 119317869
1-N-(3-methylphenyl)-3-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]piperidine-1,3-dicarboxamide
CID 55835959
1-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122011943
(3S)-1-[1-(4-methylphenyl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 81119655
3-amino-N-[1-[4-[(3-methylphenyl)methoxy]phenyl]ethyl]butanamide
CID 119773812
3-[methyl-[1-[4-[(3-methylphenyl)methoxy]phenyl]ethylcarbamoyl]amino]propanoic acid
CID 122000527
1-[[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122015948
1-[[3,5-dimethyl-4-[(3-methylphenyl)methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 122036191
(3R)-3-hydroxy-N-[2-methyl-4-[(3-methylphenyl)methoxy]phenyl]pyrrolidine-1-carboxamide
CID 111431674

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[(3-methylphenyl)methoxy]phenyl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-[4-[(3-methylphenyl)methoxy]phenyl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 122000526) is 1-[1-[4-[(3-methylphenyl)methoxy]phenyl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-[4-[(3-methylphenyl)methoxy]phenyl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-[4-[(3-methylphenyl)methoxy]phenyl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid is Cc1cccc(COc2ccc(C(C)NC(=O)N3CCC(C(=O)O)C3)cc2)c1.
What is the InChIKey of 1-[1-[4-[(3-methylphenyl)methoxy]phenyl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ORHIKWMNNNSJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-15-4-3-5-17(12-15)14-28-20-8-6-18(7-9-20)16(2)23-22(27)24-11-10-19(13-24)21(25)26/h3-9,12,16,19H,10-11,13-14H2,1-2H3,(H,23,27)(H,25,26).
What are the key properties of 1-[1-[4-[(3-methylphenyl)methoxy]phenyl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
1-[1-[4-[(3-methylphenyl)methoxy]phenyl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 382.46 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[(3-methylphenyl)methoxy]phenyl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122000526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).