1-[[2,4-bis(difluoromethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C15H16F4N2O5 — CID 122076306

IUPAC1-[[2,4-bis(difluoromethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Nc2ccc(OC(F)F)cc2OC(F)F)C1
InChIInChI=1S/C15H16F4N2O5/c1-15(11(22)23)4-5-21(7-15)14(24)20-9-3-2-8(25-12(16)17)6-10(9)26-13(18)19/h2-3,6,12-13H,4-5,7H2,1H3,(H,20,24)(H,22,23)
InChIKeyDNCXQMYGZTUJJE-UHFFFAOYSA-N
MW380.29 g/mol
LogP3.22
Rot. Bonds6

About 1-[[2,4-bis(difluoromethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[[2,4-bis(difluoromethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122076306) has the molecular formula C15H16F4N2O5 and a molecular weight of 380.29 g/mol. Its IUPAC name is 1-[[2,4-bis(difluoromethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2,4-bis(difluoromethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122076306
Molecular FormulaC15H16F4N2O5
Molecular Weight380.29 g/mol
Exact Mass380.10
IUPAC Name1-[[2,4-bis(difluoromethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Nc2ccc(OC(F)F)cc2OC(F)F)C1
InChIInChI=1S/C15H16F4N2O5/c1-15(11(22)23)4-5-21(7-15)14(24)20-9-3-2-8(25-12(16)17)6-10(9)26-13(18)19/h2-3,6,12-13H,4-5,7H2,1H3,(H,20,24)(H,22,23)
InChIKeyDNCXQMYGZTUJJE-UHFFFAOYSA-N
XLogP3.22
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[4-chloro-2-(difluoromethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122089952
1-[[2-(difluoromethoxy)-6-methylphenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122079282
(3R)-N-[2,4-bis(difluoromethoxy)phenyl]-3-hydroxypyrrolidine-1-carboxamide
CID 124615460
3-methyl-1-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122077733
1-[(4-fluoro-2-iodophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 79767001
3-methyl-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 107642319
1-[[4-(dimethylcarbamoyl)-2-ethoxyphenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122086236
1-[(2-bromo-4-chlorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 81281422
1-[(4-methoxy-2,5-dimethylphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122091702
1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 107530206
1-[5-(difluoromethoxy)-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122052517
1-[[2-chloro-3-(difluoromethyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122089782

Frequently Asked Questions

What is the IUPAC name of 1-[[2,4-bis(difluoromethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[2,4-bis(difluoromethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122076306) is 1-[[2,4-bis(difluoromethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2,4-bis(difluoromethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[2,4-bis(difluoromethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)Nc2ccc(OC(F)F)cc2OC(F)F)C1.
What is the InChIKey of 1-[[2,4-bis(difluoromethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is DNCXQMYGZTUJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F4N2O5/c1-15(11(22)23)4-5-21(7-15)14(24)20-9-3-2-8(25-12(16)17)6-10(9)26-13(18)19/h2-3,6,12-13H,4-5,7H2,1H3,(H,20,24)(H,22,23).
What are the key properties of 1-[[2,4-bis(difluoromethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[[2,4-bis(difluoromethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 380.29 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,4-bis(difluoromethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122076306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).