3-[(1-methylpyrrolidine-2-carbonyl)amino]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid

C16H17F5N2O3 — CID 170597362

IUPAC3-[(1-methylpyrrolidine-2-carbonyl)amino]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid
SMILESCN1CCCC1C(=O)NC(CC(=O)O)Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H17F5N2O3/c1-23-4-2-3-9(23)16(26)22-7(6-10(24)25)5-8-11(17)13(19)15(21)14(20)12(8)18/h7,9H,2-6H2,1H3,(H,22,26)(H,24,25)
InChIKeyUXKUDNSEYTVRKR-UHFFFAOYSA-N
MW380.31 g/mol
LogP1.98
Rot. Bonds6

About 3-[(1-methylpyrrolidine-2-carbonyl)amino]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid

3-[(1-methylpyrrolidine-2-carbonyl)amino]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid (PubChem CID 170597362) has the molecular formula C16H17F5N2O3 and a molecular weight of 380.31 g/mol. Its IUPAC name is 3-[(1-methylpyrrolidine-2-carbonyl)amino]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid.

Molecular Properties

Compound Name3-[(1-methylpyrrolidine-2-carbonyl)amino]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid
PubChem CID170597362
Molecular FormulaC16H17F5N2O3
Molecular Weight380.31 g/mol
Exact Mass380.12
IUPAC Name3-[(1-methylpyrrolidine-2-carbonyl)amino]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid
SMILESCN1CCCC1C(=O)NC(CC(=O)O)Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H17F5N2O3/c1-23-4-2-3-9(23)16(26)22-7(6-10(24)25)5-8-11(17)13(19)15(21)14(20)12(8)18/h7,9H,2-6H2,1H3,(H,22,26)(H,24,25)
InChIKeyUXKUDNSEYTVRKR-UHFFFAOYSA-N
XLogP1.98
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.31
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-methyl-N-pentan-3-ylpyrrolidine-2-carboxamide;(2S)-1-methylpyrrolidine-2-carboxamide
CID 158518275
(2S)-1-methyl-N-[(2S)-3-methylbutan-2-yl]pyrrolidine-2-carboxamide
CID 54565310
(2S)-1-methyl-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 12739440
methyl 3-[(1-methylpyrrolidine-2-carbonyl)amino]-4-oxobutanoate
CID 59136309
(2S)-2-[(1-methylpyrrolidine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 110837384
(2S)-4-methyl-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]pentanoate
CID 169278462
(2S)-1-methylpyrrolidine-2-carbohydrazide
CID 12522151
1-methyl-N-(2-oxoheptan-3-yl)pyrrolidine-2-carboxamide
CID 143358047
(2S)-1-methylpyrrolidine-2-carboxylic acid
CID 158548617
(2R)-N-acetyl-1-methylpyrrolidine-2-carboxamide
CID 90115350
(2S)-1-methyl-N-(3-methylbutyl)pyrrolidine-2-carboxamide
CID 139684981
(2R)-N-methoxy-1-methylpyrrolidine-2-carboxamide
CID 87416878

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpyrrolidine-2-carbonyl)amino]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid?
The IUPAC name of 3-[(1-methylpyrrolidine-2-carbonyl)amino]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid (CID 170597362) is 3-[(1-methylpyrrolidine-2-carbonyl)amino]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid.
What is the SMILES notation for 3-[(1-methylpyrrolidine-2-carbonyl)amino]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid?
The canonical SMILES for 3-[(1-methylpyrrolidine-2-carbonyl)amino]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid is CN1CCCC1C(=O)NC(CC(=O)O)Cc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 3-[(1-methylpyrrolidine-2-carbonyl)amino]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid?
The InChIKey is UXKUDNSEYTVRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F5N2O3/c1-23-4-2-3-9(23)16(26)22-7(6-10(24)25)5-8-11(17)13(19)15(21)14(20)12(8)18/h7,9H,2-6H2,1H3,(H,22,26)(H,24,25).
What are the key properties of 3-[(1-methylpyrrolidine-2-carbonyl)amino]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid?
3-[(1-methylpyrrolidine-2-carbonyl)amino]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid has a molecular weight of 380.31 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpyrrolidine-2-carbonyl)amino]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid is sourced from PubChem (CID 170597362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).