1-[(3-ethoxy-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C16H22N2O5 — CID 122076607

IUPAC1-[(3-ethoxy-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCCOc1cc(NC(=O)N2CCC(C)(C(=O)O)C2)ccc1OC
InChIInChI=1S/C16H22N2O5/c1-4-23-13-9-11(5-6-12(13)22-3)17-15(21)18-8-7-16(2,10-18)14(19)20/h5-6,9H,4,7-8,10H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyHSZCQLQVOSCJHI-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.42
Rot. Bonds5

About 1-[(3-ethoxy-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[(3-ethoxy-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122076607) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is 1-[(3-ethoxy-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-ethoxy-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122076607
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name1-[(3-ethoxy-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCCOc1cc(NC(=O)N2CCC(C)(C(=O)O)C2)ccc1OC
InChIInChI=1S/C16H22N2O5/c1-4-23-13-9-11(5-6-12(13)22-3)17-15(21)18-8-7-16(2,10-18)14(19)20/h5-6,9H,4,7-8,10H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyHSZCQLQVOSCJHI-UHFFFAOYSA-N
XLogP2.42
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-fluoro-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63149656
3-methyl-1-[(3-propan-2-yl-4-propoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 139022286
1-[[3-(2,2-difluoroethoxy)-4-methylphenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122078854
1-[(2-methoxy-4-pyridinyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122093310
1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122085936
1-[[4-(dimethylcarbamoyl)-2-ethoxyphenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122086236
1-[(3,5-dichloro-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122078627
(3S)-3-N-benzyl-1-N-(3,4-dimethoxyphenyl)-3-methylpiperidine-1,3-dicarboxamide
CID 95088047
1-[(4-methoxy-2,5-dimethylphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122091702
1-(aminomethyl)-N-(3-ethoxy-4-methoxyphenyl)cyclopropane-1-carboxamide
CID 115452599
1-[(2-ethoxycarbonyl-3,5-dimethoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122087971
N-(3,4-dimethoxyphenyl)-4-(2-ethoxyphenyl)piperazine-1-carboxamide
CID 2210416

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethoxy-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(3-ethoxy-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122076607) is 1-[(3-ethoxy-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-ethoxy-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-ethoxy-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is CCOc1cc(NC(=O)N2CCC(C)(C(=O)O)C2)ccc1OC.
What is the InChIKey of 1-[(3-ethoxy-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is HSZCQLQVOSCJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-4-23-13-9-11(5-6-12(13)22-3)17-15(21)18-8-7-16(2,10-18)14(19)20/h5-6,9H,4,7-8,10H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 1-[(3-ethoxy-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[(3-ethoxy-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 322.36 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethoxy-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122076607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).