3-methyl-1-[1-(2,4,6-trimethoxyphenyl)propan-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid

C19H28N2O6 — CID 122016274

IUPAC3-methyl-1-[1-(2,4,6-trimethoxyphenyl)propan-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cc(OC)c(CC(C)NC(=O)N2CCC(C)(C(=O)O)C2)c(OC)c1
InChIInChI=1S/C19H28N2O6/c1-12(20-18(24)21-7-6-19(2,11-21)17(22)23)8-14-15(26-4)9-13(25-3)10-16(14)27-5/h9-10,12H,6-8,11H2,1-5H3,(H,20,24)(H,22,23)
InChIKeyDPKUWIPJFZIRKM-UHFFFAOYSA-N
MW380.44 g/mol
LogP2.15
Rot. Bonds7

About 3-methyl-1-[1-(2,4,6-trimethoxyphenyl)propan-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[1-(2,4,6-trimethoxyphenyl)propan-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122016274) has the molecular formula C19H28N2O6 and a molecular weight of 380.44 g/mol. Its IUPAC name is 3-methyl-1-[1-(2,4,6-trimethoxyphenyl)propan-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[1-(2,4,6-trimethoxyphenyl)propan-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122016274
Molecular FormulaC19H28N2O6
Molecular Weight380.44 g/mol
Exact Mass380.19
IUPAC Name3-methyl-1-[1-(2,4,6-trimethoxyphenyl)propan-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cc(OC)c(CC(C)NC(=O)N2CCC(C)(C(=O)O)C2)c(OC)c1
InChIInChI=1S/C19H28N2O6/c1-12(20-18(24)21-7-6-19(2,11-21)17(22)23)8-14-15(26-4)9-13(25-3)10-16(14)27-5/h9-10,12H,6-8,11H2,1-5H3,(H,20,24)(H,22,23)
InChIKeyDPKUWIPJFZIRKM-UHFFFAOYSA-N
XLogP2.15
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-ethoxycarbonyl-3,5-dimethoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122087971
1-[(2-bromo-4,6-dimethoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046096
1-[3-(3,5-dimethoxyphenoxy)propylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122005796
(3R)-1-[(2R)-3-(4-methoxyphenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686578
1-[(4-methoxy-2,5-dimethylphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122091702
1-[(3-fluoro-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63149656
1-[(3-ethoxy-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122076607
1-(but-3-yn-2-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 114418629
(3S)-1-[(3R)-3-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686852
(3S)-1-[(3S)-3-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686012
(3R)-1-[(3S)-3-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686007
3-methyl-1-(4-methylpentan-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 63136058

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[1-(2,4,6-trimethoxyphenyl)propan-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[1-(2,4,6-trimethoxyphenyl)propan-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 122016274) is 3-methyl-1-[1-(2,4,6-trimethoxyphenyl)propan-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[1-(2,4,6-trimethoxyphenyl)propan-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[1-(2,4,6-trimethoxyphenyl)propan-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid is COc1cc(OC)c(CC(C)NC(=O)N2CCC(C)(C(=O)O)C2)c(OC)c1.
What is the InChIKey of 3-methyl-1-[1-(2,4,6-trimethoxyphenyl)propan-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is DPKUWIPJFZIRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O6/c1-12(20-18(24)21-7-6-19(2,11-21)17(22)23)8-14-15(26-4)9-13(25-3)10-16(14)27-5/h9-10,12H,6-8,11H2,1-5H3,(H,20,24)(H,22,23).
What are the key properties of 3-methyl-1-[1-(2,4,6-trimethoxyphenyl)propan-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[1-(2,4,6-trimethoxyphenyl)propan-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 380.44 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[1-(2,4,6-trimethoxyphenyl)propan-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122016274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).