4-[[1-[2-(difluoromethoxy)benzoyl]pyrrolidine-2-carbonyl]-methylamino]butanoic acid

C18H22F2N2O5 — CID 119173387

IUPAC4-[[1-[2-(difluoromethoxy)benzoyl]pyrrolidine-2-carbonyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)C1CCCN1C(=O)c1ccccc1OC(F)F
InChIInChI=1S/C18H22F2N2O5/c1-21(10-5-9-15(23)24)17(26)13-7-4-11-22(13)16(25)12-6-2-3-8-14(12)27-18(19)20/h2-3,6,8,13,18H,4-5,7,9-11H2,1H3,(H,23,24)
InChIKeyYCRZPXVNMZKOEF-UHFFFAOYSA-N
MW384.38 g/mol
LogP2.22
Rot. Bonds8

About 4-[[1-[2-(difluoromethoxy)benzoyl]pyrrolidine-2-carbonyl]-methylamino]butanoic acid

4-[[1-[2-(difluoromethoxy)benzoyl]pyrrolidine-2-carbonyl]-methylamino]butanoic acid (PubChem CID 119173387) has the molecular formula C18H22F2N2O5 and a molecular weight of 384.38 g/mol. Its IUPAC name is 4-[[1-[2-(difluoromethoxy)benzoyl]pyrrolidine-2-carbonyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[1-[2-(difluoromethoxy)benzoyl]pyrrolidine-2-carbonyl]-methylamino]butanoic acid
PubChem CID119173387
Molecular FormulaC18H22F2N2O5
Molecular Weight384.38 g/mol
Exact Mass384.15
IUPAC Name4-[[1-[2-(difluoromethoxy)benzoyl]pyrrolidine-2-carbonyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)C1CCCN1C(=O)c1ccccc1OC(F)F
InChIInChI=1S/C18H22F2N2O5/c1-21(10-5-9-15(23)24)17(26)13-7-4-11-22(13)16(25)12-6-2-3-8-14(12)27-18(19)20/h2-3,6,8,13,18H,4-5,7,9-11H2,1H3,(H,23,24)
InChIKeyYCRZPXVNMZKOEF-UHFFFAOYSA-N
XLogP2.22
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-amino-2,2-dimethylpropyl)-1-[2-(difluoromethoxy)benzoyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 119655035
3-[[1-[2-(difluoromethoxy)benzoyl]piperidine-3-carbonyl]-methylamino]propanoic acid
CID 119233031
1-[2-(difluoromethoxy)benzoyl]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 86997540
1-[2-(difluoromethoxy)benzoyl]-N-methyl-N-(4-prop-2-ynoxyphenyl)pyrrolidine-2-carboxamide
CID 86900009
1-[2-(difluoromethoxy)benzoyl]-N-[3-(methylamino)propyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119432169
N-[(2S)-1-aminopropan-2-yl]-1-[2-(difluoromethoxy)benzoyl]pyrrolidine-2-carboxamide
CID 120507145
1-[2-(difluoromethoxy)benzoyl]-N-[2-(methylamino)propyl]pyrrolidine-2-carboxamide
CID 120830326
[1-[2-(difluoromethoxy)benzoyl]pyrrolidin-2-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 138995269
N-(3-cyclopentylpropyl)-1-[2-(difluoromethoxy)benzoyl]pyrrolidine-2-carboxamide
CID 78883609
1-[1-[2-(difluoromethoxy)benzoyl]pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid
CID 119167880
1-(2-methoxybenzoyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 42939595
1-[2-(difluoromethoxy)benzoyl]-N-(2-methylpiperidin-3-yl)pyrrolidine-2-carboxamide
CID 120575970

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-(difluoromethoxy)benzoyl]pyrrolidine-2-carbonyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[1-[2-(difluoromethoxy)benzoyl]pyrrolidine-2-carbonyl]-methylamino]butanoic acid (CID 119173387) is 4-[[1-[2-(difluoromethoxy)benzoyl]pyrrolidine-2-carbonyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[1-[2-(difluoromethoxy)benzoyl]pyrrolidine-2-carbonyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[1-[2-(difluoromethoxy)benzoyl]pyrrolidine-2-carbonyl]-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)C1CCCN1C(=O)c1ccccc1OC(F)F.
What is the InChIKey of 4-[[1-[2-(difluoromethoxy)benzoyl]pyrrolidine-2-carbonyl]-methylamino]butanoic acid?
The InChIKey is YCRZPXVNMZKOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N2O5/c1-21(10-5-9-15(23)24)17(26)13-7-4-11-22(13)16(25)12-6-2-3-8-14(12)27-18(19)20/h2-3,6,8,13,18H,4-5,7,9-11H2,1H3,(H,23,24).
What are the key properties of 4-[[1-[2-(difluoromethoxy)benzoyl]pyrrolidine-2-carbonyl]-methylamino]butanoic acid?
4-[[1-[2-(difluoromethoxy)benzoyl]pyrrolidine-2-carbonyl]-methylamino]butanoic acid has a molecular weight of 384.38 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-(difluoromethoxy)benzoyl]pyrrolidine-2-carbonyl]-methylamino]butanoic acid is sourced from PubChem (CID 119173387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).