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

C14H15ClF2N2O4 — CID 122089952

IUPAC1-[[4-chloro-2-(difluoromethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Nc2ccc(Cl)cc2OC(F)F)C1
InChIInChI=1S/C14H15ClF2N2O4/c1-14(11(20)21)4-5-19(7-14)13(22)18-9-3-2-8(15)6-10(9)23-12(16)17/h2-3,6,12H,4-5,7H2,1H3,(H,18,22)(H,20,21)
InChIKeyIZLCTGCWJBLMNQ-UHFFFAOYSA-N
MW348.73 g/mol
LogP3.27
Rot. Bonds4

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

1-[[4-chloro-2-(difluoromethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122089952) has the molecular formula C14H15ClF2N2O4 and a molecular weight of 348.73 g/mol. Its IUPAC name is 1-[[4-chloro-2-(difluoromethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-chloro-2-(difluoromethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122089952
Molecular FormulaC14H15ClF2N2O4
Molecular Weight348.73 g/mol
Exact Mass348.07
IUPAC Name1-[[4-chloro-2-(difluoromethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Nc2ccc(Cl)cc2OC(F)F)C1
InChIInChI=1S/C14H15ClF2N2O4/c1-14(11(20)21)4-5-19(7-14)13(22)18-9-3-2-8(15)6-10(9)23-12(16)17/h2-3,6,12H,4-5,7H2,1H3,(H,18,22)(H,20,21)
InChIKeyIZLCTGCWJBLMNQ-UHFFFAOYSA-N
XLogP3.27
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.73
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[2,4-bis(difluoromethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122076306
1-[(2-bromo-4-chlorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 81281422
1-[(2-bromo-5-chlorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 81280174
1-[(4-chloro-2-fluorophenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 63136853
1-[[2-(difluoromethoxy)-6-methylphenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122079282
1-[(2,4-dichlorophenyl)carbamoyl]-4-methylpiperidine-4-carboxylic acid
CID 63123416
3-methyl-1-[(2,4,6-trichlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63145650
1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 107530206
1-[[2-chloro-3-(difluoromethyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122089782
1-[[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122088004
1-[(3-chloro-2-propan-2-yloxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122085016
3-methyl-1-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122077733

Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-2-(difluoromethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[4-chloro-2-(difluoromethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122089952) is 1-[[4-chloro-2-(difluoromethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-chloro-2-(difluoromethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-chloro-2-(difluoromethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)Nc2ccc(Cl)cc2OC(F)F)C1.
What is the InChIKey of 1-[[4-chloro-2-(difluoromethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is IZLCTGCWJBLMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF2N2O4/c1-14(11(20)21)4-5-19(7-14)13(22)18-9-3-2-8(15)6-10(9)23-12(16)17/h2-3,6,12H,4-5,7H2,1H3,(H,18,22)(H,20,21).
What are the key properties of 1-[[4-chloro-2-(difluoromethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[[4-chloro-2-(difluoromethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 348.73 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-2-(difluoromethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122089952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).