1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C17H20N2O7 — CID 122085936

IUPAC1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1ccc(NC(=O)N2CCC(C)(C(=O)O)C2)cc1C(=O)OC
InChIInChI=1S/C17H20N2O7/c1-17(15(22)23)6-7-19(9-17)16(24)18-10-4-5-11(13(20)25-2)12(8-10)14(21)26-3/h4-5,8H,6-7,9H2,1-3H3,(H,18,24)(H,22,23)
InChIKeyFVCFOXZYNWLDOS-UHFFFAOYSA-N
MW364.35 g/mol
LogP1.59
Rot. Bonds4

About 1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122085936) has the molecular formula C17H20N2O7 and a molecular weight of 364.35 g/mol. Its IUPAC name is 1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122085936
Molecular FormulaC17H20N2O7
Molecular Weight364.35 g/mol
Exact Mass364.13
IUPAC Name1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1ccc(NC(=O)N2CCC(C)(C(=O)O)C2)cc1C(=O)OC
InChIInChI=1S/C17H20N2O7/c1-17(15(22)23)6-7-19(9-17)16(24)18-10-4-5-11(13(20)25-2)12(8-10)14(21)26-3/h4-5,8H,6-7,9H2,1-3H3,(H,18,24)(H,22,23)
InChIKeyFVCFOXZYNWLDOS-UHFFFAOYSA-N
XLogP1.59
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3,5-difluoro-4-methoxycarbonylphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122092916
1-[(3-fluoro-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63149656
3-methyl-1-[[3-methyl-4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122079804
1-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122076162
1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122085939
1-[(2-methoxy-4-pyridinyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122093310
1-[(3-ethoxy-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122076607
1-[(3,5-dichloro-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122078627
3-methyl-1-[[4-(phenylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122078258
3-methyl-1-[(1-methylindol-6-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122091024
3-methyl-1-[[4-(methylsulfanylmethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122079106
1-(2,3-dihydro-1-benzofuran-5-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 122075810

Frequently Asked Questions

What is the IUPAC name of 1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122085936) is 1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is COC(=O)c1ccc(NC(=O)N2CCC(C)(C(=O)O)C2)cc1C(=O)OC.
What is the InChIKey of 1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is FVCFOXZYNWLDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O7/c1-17(15(22)23)6-7-19(9-17)16(24)18-10-4-5-11(13(20)25-2)12(8-10)14(21)26-3/h4-5,8H,6-7,9H2,1-3H3,(H,18,24)(H,22,23).
What are the key properties of 1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 364.35 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122085936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).