1-[[3-(2,2-difluoroethoxy)-4-methylphenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C16H20F2N2O4 — CID 122078854

IUPAC1-[[3-(2,2-difluoroethoxy)-4-methylphenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(NC(=O)N2CCC(C)(C(=O)O)C2)cc1OCC(F)F
InChIInChI=1S/C16H20F2N2O4/c1-10-3-4-11(7-12(10)24-8-13(17)18)19-15(23)20-6-5-16(2,9-20)14(21)22/h3-4,7,13H,5-6,8-9H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyBKNMOXPVZHEQBE-UHFFFAOYSA-N
MW342.34 g/mol
LogP2.97
Rot. Bonds5

About 1-[[3-(2,2-difluoroethoxy)-4-methylphenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[[3-(2,2-difluoroethoxy)-4-methylphenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122078854) has the molecular formula C16H20F2N2O4 and a molecular weight of 342.34 g/mol. Its IUPAC name is 1-[[3-(2,2-difluoroethoxy)-4-methylphenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(2,2-difluoroethoxy)-4-methylphenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122078854
Molecular FormulaC16H20F2N2O4
Molecular Weight342.34 g/mol
Exact Mass342.14
IUPAC Name1-[[3-(2,2-difluoroethoxy)-4-methylphenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(NC(=O)N2CCC(C)(C(=O)O)C2)cc1OCC(F)F
InChIInChI=1S/C16H20F2N2O4/c1-10-3-4-11(7-12(10)24-8-13(17)18)19-15(23)20-6-5-16(2,9-20)14(21)22/h3-4,7,13H,5-6,8-9H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyBKNMOXPVZHEQBE-UHFFFAOYSA-N
XLogP2.97
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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-[(4-tert-butylsulfanyl-3-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122094719
3-methyl-1-[[3-methyl-4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122079804
3-methyl-1-[(3-propan-2-yl-4-propoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 139022286
3-methyl-1-[[4-(methylsulfanylmethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122079106
1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122085936
1-[[2-(difluoromethoxy)-6-methylphenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122079282
1-[[5-(ethylcarbamoylamino)-2-methylphenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122091939
1-[[3-cyano-4-(trifluoromethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122092750
1-[(2-methoxy-4-pyridinyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122093310
1-[[2,4-bis(difluoromethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122076306

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2,2-difluoroethoxy)-4-methylphenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[3-(2,2-difluoroethoxy)-4-methylphenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122078854) is 1-[[3-(2,2-difluoroethoxy)-4-methylphenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-(2,2-difluoroethoxy)-4-methylphenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-(2,2-difluoroethoxy)-4-methylphenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is Cc1ccc(NC(=O)N2CCC(C)(C(=O)O)C2)cc1OCC(F)F.
What is the InChIKey of 1-[[3-(2,2-difluoroethoxy)-4-methylphenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is BKNMOXPVZHEQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2O4/c1-10-3-4-11(7-12(10)24-8-13(17)18)19-15(23)20-6-5-16(2,9-20)14(21)22/h3-4,7,13H,5-6,8-9H2,1-2H3,(H,19,23)(H,21,22).
What are the key properties of 1-[[3-(2,2-difluoroethoxy)-4-methylphenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[[3-(2,2-difluoroethoxy)-4-methylphenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 342.34 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2,2-difluoroethoxy)-4-methylphenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122078854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).