1-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C15H16F4N2O4 — CID 122075342

IUPAC1-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Nc2cc(F)ccc2OCC(F)(F)F)C1
InChIInChI=1S/C15H16F4N2O4/c1-14(12(22)23)4-5-21(7-14)13(24)20-10-6-9(16)2-3-11(10)25-8-15(17,18)19/h2-3,6H,4-5,7-8H2,1H3,(H,20,24)(H,22,23)
InChIKeyWHXBDAOZNOVSHC-UHFFFAOYSA-N
MW364.30 g/mol
LogP3.10
Rot. Bonds4

About 1-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122075342) has the molecular formula C15H16F4N2O4 and a molecular weight of 364.30 g/mol. Its IUPAC name is 1-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122075342
Molecular FormulaC15H16F4N2O4
Molecular Weight364.30 g/mol
Exact Mass364.10
IUPAC Name1-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Nc2cc(F)ccc2OCC(F)(F)F)C1
InChIInChI=1S/C15H16F4N2O4/c1-14(12(22)23)4-5-21(7-14)13(24)20-10-6-9(16)2-3-11(10)25-8-15(17,18)19/h2-3,6H,4-5,7-8H2,1H3,(H,20,24)(H,22,23)
InChIKeyWHXBDAOZNOVSHC-UHFFFAOYSA-N
XLogP3.10
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.30
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[5-fluoro-2-(2-methoxyethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122079006
3-methyl-1-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122077733
3-methyl-1-[[2-propoxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122074053
1-[[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122079701
1-[(4-fluoro-2-iodophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 79767001
1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 107530206
3-methyl-1-[[2-(2,2,2-trifluoroethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122085669
1-[(2-bromo-3,5-difluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122091025
1-[(2,4-difluorophenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 63137889
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-[[2,4-bis(difluoromethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122076306

Frequently Asked Questions

What is the IUPAC name of 1-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122075342) is 1-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)Nc2cc(F)ccc2OCC(F)(F)F)C1.
What is the InChIKey of 1-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is WHXBDAOZNOVSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F4N2O4/c1-14(12(22)23)4-5-21(7-14)13(24)20-10-6-9(16)2-3-11(10)25-8-15(17,18)19/h2-3,6H,4-5,7-8H2,1H3,(H,20,24)(H,22,23).
What are the key properties of 1-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 364.30 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122075342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).