1-[(4-chloro-3-fluorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid

C13H14ClFN2O4 — CID 61468601

IUPAC1-[(4-chloro-3-fluorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)Nc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C13H14ClFN2O4/c1-21-8-5-11(12(18)19)17(6-8)13(20)16-7-2-3-9(14)10(15)4-7/h2-4,8,11H,5-6H2,1H3,(H,16,20)(H,18,19)
InChIKeyBWTQXQIDWCHOHG-UHFFFAOYSA-N
MW316.72 g/mol
LogP2.18
Rot. Bonds3

About 1-[(4-chloro-3-fluorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid

1-[(4-chloro-3-fluorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid (PubChem CID 61468601) has the molecular formula C13H14ClFN2O4 and a molecular weight of 316.72 g/mol. Its IUPAC name is 1-[(4-chloro-3-fluorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chloro-3-fluorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
PubChem CID61468601
Molecular FormulaC13H14ClFN2O4
Molecular Weight316.72 g/mol
Exact Mass316.06
IUPAC Name1-[(4-chloro-3-fluorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)Nc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C13H14ClFN2O4/c1-21-8-5-11(12(18)19)17(6-8)13(20)16-7-2-3-9(14)10(15)4-7/h2-4,8,11H,5-6H2,1H3,(H,16,20)(H,18,19)
InChIKeyBWTQXQIDWCHOHG-UHFFFAOYSA-N
XLogP2.18
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.72
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-bromo-3-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 107614576
1-(5-acetamido-2-chlorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 120534505
1-[(5-bromo-2-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 62908098
1-[(3-bromophenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 61190492
1-[(3-chloro-2-methylphenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 61181381
4-methoxy-1-(pyridin-3-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61189078
4-methoxy-1-[(5-methyl-3-pyridinyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 107265732
1-[(3-chloro-4-methoxyphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61181705
1-[(4-chlorophenyl)methylcarbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 61192553
(2R,4R)-1-N-(4-chlorophenyl)-4-methoxy-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide
CID 16722214
1-[2-(2,4-dichlorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 43172327
1-[(4-chloro-3-fluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102090

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-fluorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(4-chloro-3-fluorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid (CID 61468601) is 1-[(4-chloro-3-fluorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-chloro-3-fluorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-chloro-3-fluorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(C(=O)Nc2ccc(Cl)c(F)c2)C1.
What is the InChIKey of 1-[(4-chloro-3-fluorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid?
The InChIKey is BWTQXQIDWCHOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O4/c1-21-8-5-11(12(18)19)17(6-8)13(20)16-7-2-3-9(14)10(15)4-7/h2-4,8,11H,5-6H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 1-[(4-chloro-3-fluorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid?
1-[(4-chloro-3-fluorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid has a molecular weight of 316.72 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-fluorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61468601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).