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

C16H18N2O7 — CID 122085939

IUPAC1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1ccc(NC(=O)N2CCC(C(=O)O)C2)cc1C(=O)OC
InChIInChI=1S/C16H18N2O7/c1-24-14(21)11-4-3-10(7-12(11)15(22)25-2)17-16(23)18-6-5-9(8-18)13(19)20/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,23)(H,19,20)
InChIKeyNQZZWDUCARXFAK-UHFFFAOYSA-N
MW350.33 g/mol
LogP1.20
Rot. Bonds4

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

1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122085939) has the molecular formula C16H18N2O7 and a molecular weight of 350.33 g/mol. Its IUPAC name is 1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122085939
Molecular FormulaC16H18N2O7
Molecular Weight350.33 g/mol
Exact Mass350.11
IUPAC Name1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1ccc(NC(=O)N2CCC(C(=O)O)C2)cc1C(=O)OC
InChIInChI=1S/C16H18N2O7/c1-24-14(21)11-4-3-10(7-12(11)15(22)25-2)17-16(23)18-6-5-9(8-18)13(19)20/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,23)(H,19,20)
InChIKeyNQZZWDUCARXFAK-UHFFFAOYSA-N
XLogP1.20
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(4-methoxycarbonyl-1H-indol-6-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122093673
1-[(4-methoxycarbonyl-3-methylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102328
1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122085936
1-[(3,5-dimethoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63032599
1-[(5-tert-butyl-3-methoxycarbonylthiophen-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122084658
1-[(4-acetylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63031650
1-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122075376
1-[(5-methoxycarbonyl-2-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122074107
1-[(3-iodophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 55151371
(3R)-1-[(4-chloro-3-methylsulfonylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 129468802
(3S)-1-[(4-chloro-3-methylsulfonylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 129468803
1-[[3-(2-methylpropoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122076727

Frequently Asked Questions

What is the IUPAC name of 1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 122085939) is 1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid is COC(=O)c1ccc(NC(=O)N2CCC(C(=O)O)C2)cc1C(=O)OC.
What is the InChIKey of 1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is NQZZWDUCARXFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O7/c1-24-14(21)11-4-3-10(7-12(11)15(22)25-2)17-16(23)18-6-5-9(8-18)13(19)20/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,23)(H,19,20).
What are the key properties of 1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 350.33 g/mol, XLogP of 1.20, 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]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122085939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).