1-[(2-ethoxycarbonyl-3,5-dimethoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C18H24N2O7 — CID 122087971

IUPAC1-[(2-ethoxycarbonyl-3,5-dimethoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCCOC(=O)c1c(NC(=O)N2CCC(C)(C(=O)O)C2)cc(OC)cc1OC
InChIInChI=1S/C18H24N2O7/c1-5-27-15(21)14-12(8-11(25-3)9-13(14)26-4)19-17(24)20-7-6-18(2,10-20)16(22)23/h8-9H,5-7,10H2,1-4H3,(H,19,24)(H,22,23)
InChIKeyVIKKVNAWLZNXNO-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.21
Rot. Bonds6

About 1-[(2-ethoxycarbonyl-3,5-dimethoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[(2-ethoxycarbonyl-3,5-dimethoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122087971) has the molecular formula C18H24N2O7 and a molecular weight of 380.40 g/mol. Its IUPAC name is 1-[(2-ethoxycarbonyl-3,5-dimethoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-ethoxycarbonyl-3,5-dimethoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122087971
Molecular FormulaC18H24N2O7
Molecular Weight380.40 g/mol
Exact Mass380.16
IUPAC Name1-[(2-ethoxycarbonyl-3,5-dimethoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCCOC(=O)c1c(NC(=O)N2CCC(C)(C(=O)O)C2)cc(OC)cc1OC
InChIInChI=1S/C18H24N2O7/c1-5-27-15(21)14-12(8-11(25-3)9-13(14)26-4)19-17(24)20-7-6-18(2,10-20)16(22)23/h8-9H,5-7,10H2,1-4H3,(H,19,24)(H,22,23)
InChIKeyVIKKVNAWLZNXNO-UHFFFAOYSA-N
XLogP2.21
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(4-methoxy-2,5-dimethylphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122091702
1-[(3-ethoxy-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122076607
3-methyl-1-[1-(2,4,6-trimethoxyphenyl)propan-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122016274
1-[(3-fluoro-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63149656
1-[[2,4-bis(difluoromethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122076306
1-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122076162
3-[(2-ethoxycarbonyl-3,5-dimethoxyphenyl)carbamoyl-methylamino]propanoic acid
CID 122087967
1-[3-(3,5-dimethoxyphenoxy)propylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122005796
1-[[4-(dimethylcarbamoyl)-2-ethoxyphenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122086236
1-[(3,5-difluoro-4-methoxycarbonylphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122092916
1-[(5-methoxycarbonyl-2-methyl-3-nitrophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122091465
1-[[5-fluoro-2-(2-methoxyethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122079006

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxycarbonyl-3,5-dimethoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-ethoxycarbonyl-3,5-dimethoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122087971) is 1-[(2-ethoxycarbonyl-3,5-dimethoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-ethoxycarbonyl-3,5-dimethoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-ethoxycarbonyl-3,5-dimethoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is CCOC(=O)c1c(NC(=O)N2CCC(C)(C(=O)O)C2)cc(OC)cc1OC.
What is the InChIKey of 1-[(2-ethoxycarbonyl-3,5-dimethoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is VIKKVNAWLZNXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O7/c1-5-27-15(21)14-12(8-11(25-3)9-13(14)26-4)19-17(24)20-7-6-18(2,10-20)16(22)23/h8-9H,5-7,10H2,1-4H3,(H,19,24)(H,22,23).
What are the key properties of 1-[(2-ethoxycarbonyl-3,5-dimethoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[(2-ethoxycarbonyl-3,5-dimethoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 380.40 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxycarbonyl-3,5-dimethoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122087971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).