1-[[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]carbamoyl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid

C19H26F2N2O4 — CID 167784871

IUPAC1-[[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]carbamoyl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid
SMILESCOCC1(C(=O)O)CCN(C(=O)NC(c2ccc(F)cc2F)C(C)(C)C)C1
InChIInChI=1S/C19H26F2N2O4/c1-18(2,3)15(13-6-5-12(20)9-14(13)21)22-17(26)23-8-7-19(10-23,11-27-4)16(24)25/h5-6,9,15H,7-8,10-11H2,1-4H3,(H,22,26)(H,24,25)
InChIKeyVUOCLOLZPXCMJF-UHFFFAOYSA-N
MW384.42 g/mol
LogP3.18
Rot. Bonds5

About 1-[[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]carbamoyl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid

1-[[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]carbamoyl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid (PubChem CID 167784871) has the molecular formula C19H26F2N2O4 and a molecular weight of 384.42 g/mol. Its IUPAC name is 1-[[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]carbamoyl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]carbamoyl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid
PubChem CID167784871
Molecular FormulaC19H26F2N2O4
Molecular Weight384.42 g/mol
Exact Mass384.19
IUPAC Name1-[[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]carbamoyl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid
SMILESCOCC1(C(=O)O)CCN(C(=O)NC(c2ccc(F)cc2F)C(C)(C)C)C1
InChIInChI=1S/C19H26F2N2O4/c1-18(2,3)15(13-6-5-12(20)9-14(13)21)22-17(26)23-8-7-19(10-23,11-27-4)16(24)25/h5-6,9,15H,7-8,10-11H2,1-4H3,(H,22,26)(H,24,25)
InChIKeyVUOCLOLZPXCMJF-UHFFFAOYSA-N
XLogP3.18
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]-2-(2-methoxyethylamino)acetamide
CID 119816063
N-[1-(2,4-difluorophenyl)ethyl]-4-(methoxymethyl)piperidine-4-carboxamide
CID 120617899
3-(methoxymethyl)-1-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 146105847
N-[(1S)-1-(2,4-difluorophenyl)-2,2-dimethylpropyl]-2-(methylsulfamoyl)acetamide
CID 97070029
3-amino-N-[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]butanamide;hydrochloride
CID 119816056
3-(methoxymethyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxylic acid
CID 172548571
1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid
CID 122109200
1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 107530107
N-[1-(2,4-difluorophenyl)propyl]-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride
CID 120634751
3-ethyl-1-[(3-fluorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63145789
1-[(2-bromo-5-fluorophenyl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 107629009
1-[[1-(4-fluorophenyl)-2-methoxyethyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 154782276

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]carbamoyl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]carbamoyl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid (CID 167784871) is 1-[[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]carbamoyl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]carbamoyl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]carbamoyl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid is COCC1(C(=O)O)CCN(C(=O)NC(c2ccc(F)cc2F)C(C)(C)C)C1.
What is the InChIKey of 1-[[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]carbamoyl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VUOCLOLZPXCMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2N2O4/c1-18(2,3)15(13-6-5-12(20)9-14(13)21)22-17(26)23-8-7-19(10-23,11-27-4)16(24)25/h5-6,9,15H,7-8,10-11H2,1-4H3,(H,22,26)(H,24,25).
What are the key properties of 1-[[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]carbamoyl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid?
1-[[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]carbamoyl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 384.42 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]carbamoyl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167784871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).