2-[2-[(2,6-difluorophenyl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid

C18H21F2N3O4 — CID 67810813

IUPAC2-[2-[(2,6-difluorophenyl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid
SMILESO=C(NCc1c(F)cccc1F)C1CCCN1C(=O)C1CCCN1C(=O)O
InChIInChI=1S/C18H21F2N3O4/c19-12-4-1-5-13(20)11(12)10-21-16(24)14-6-2-8-22(14)17(25)15-7-3-9-23(15)18(26)27/h1,4-5,14-15H,2-3,6-10H2,(H,21,24)(H,26,27)
InChIKeyXTWHIXALDZGEDQ-UHFFFAOYSA-N
MW381.38 g/mol
LogP1.71
Rot. Bonds4

About 2-[2-[(2,6-difluorophenyl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid

2-[2-[(2,6-difluorophenyl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid (PubChem CID 67810813) has the molecular formula C18H21F2N3O4 and a molecular weight of 381.38 g/mol. Its IUPAC name is 2-[2-[(2,6-difluorophenyl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(2,6-difluorophenyl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid
PubChem CID67810813
Molecular FormulaC18H21F2N3O4
Molecular Weight381.38 g/mol
Exact Mass381.15
IUPAC Name2-[2-[(2,6-difluorophenyl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid
SMILESO=C(NCc1c(F)cccc1F)C1CCCN1C(=O)C1CCCN1C(=O)O
InChIInChI=1S/C18H21F2N3O4/c19-12-4-1-5-13(20)11(12)10-21-16(24)14-6-2-8-22(14)17(25)15-7-3-9-23(15)18(26)27/h1,4-5,14-15H,2-3,6-10H2,(H,21,24)(H,26,27)
InChIKeyXTWHIXALDZGEDQ-UHFFFAOYSA-N
XLogP1.71
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-benzyl-1-[(2R)-1-(4-fluorobenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 51049765
(2R)-N-benzyl-1-[(2R)-1-(2,4-difluorobenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 51049721
(2S)-1-[(2S)-1-(2,6-difluorobenzoyl)pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 50985870
(2R)-N-benzyl-1-[(2R)-1-(naphthalene-1-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 51049715
tert-butyl (2S)-2-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 97173162
(2S)-N-benzyl-1-[(2R)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 51049748
methyl 2-[(2-fluorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 110754462
(2R)-N-benzyl-1-[(2R)-1-(2-chloro-4-fluorobenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 51049744
2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 123428236
2-[2-(dodecylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 67813627
(2S)-1-N-benzyl-2-N-[(4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 1468512
2-[(5-fluoro-4-hydroxy-2-methoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 135337735

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,6-difluorophenyl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[2-[(2,6-difluorophenyl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid (CID 67810813) is 2-[2-[(2,6-difluorophenyl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[2-[(2,6-difluorophenyl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[2-[(2,6-difluorophenyl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid is O=C(NCc1c(F)cccc1F)C1CCCN1C(=O)C1CCCN1C(=O)O.
What is the InChIKey of 2-[2-[(2,6-difluorophenyl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The InChIKey is XTWHIXALDZGEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O4/c19-12-4-1-5-13(20)11(12)10-21-16(24)14-6-2-8-22(14)17(25)15-7-3-9-23(15)18(26)27/h1,4-5,14-15H,2-3,6-10H2,(H,21,24)(H,26,27).
What are the key properties of 2-[2-[(2,6-difluorophenyl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
2-[2-[(2,6-difluorophenyl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid has a molecular weight of 381.38 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,6-difluorophenyl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67810813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).