butyl 1-(2,3,4,5,6-pentafluorobenzoyl)pyrrolidine-2-carboxylate

C16H16F5NO3 — CID 14205741

IUPACbutyl 1-(2,3,4,5,6-pentafluorobenzoyl)pyrrolidine-2-carboxylate
SMILESCCCCOC(=O)C1CCCN1C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H16F5NO3/c1-2-3-7-25-16(24)8-5-4-6-22(8)15(23)9-10(17)12(19)14(21)13(20)11(9)18/h8H,2-7H2,1H3
InChIKeyGAGCKAJPRAJFTL-UHFFFAOYSA-N
MW365.30 g/mol
LogP3.33
Rot. Bonds5

About butyl 1-(2,3,4,5,6-pentafluorobenzoyl)pyrrolidine-2-carboxylate

butyl 1-(2,3,4,5,6-pentafluorobenzoyl)pyrrolidine-2-carboxylate (PubChem CID 14205741) has the molecular formula C16H16F5NO3 and a molecular weight of 365.30 g/mol. Its IUPAC name is butyl 1-(2,3,4,5,6-pentafluorobenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebutyl 1-(2,3,4,5,6-pentafluorobenzoyl)pyrrolidine-2-carboxylate
PubChem CID14205741
Molecular FormulaC16H16F5NO3
Molecular Weight365.30 g/mol
Exact Mass365.11
IUPAC Namebutyl 1-(2,3,4,5,6-pentafluorobenzoyl)pyrrolidine-2-carboxylate
SMILESCCCCOC(=O)C1CCCN1C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H16F5NO3/c1-2-3-7-25-16(24)8-5-4-6-22(8)15(23)9-10(17)12(19)14(21)13(20)11(9)18/h8H,2-7H2,1H3
InChIKeyGAGCKAJPRAJFTL-UHFFFAOYSA-N
XLogP3.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexyl 1-(2,6-difluoro-3-methylbenzoyl)pyrrolidine-2-carboxylate
CID 91722297
butyl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 58391424
butyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate
CID 91736136
butyl 1-(3-fluorobenzoyl)pyrrolidine-2-carboxylate
CID 91711971
1-O-butyl 2-O-dodecyl pyrrolidine-1,2-dicarboxylate
CID 6424636
undecyl 1-acetylpyrrolidine-2-carboxylate
CID 85101195
hexyl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 66695142
2-O-hexyl 1-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 20836886
butyl (2S)-1-(2-methylpropanoyl)piperidine-2-carboxylate
CID 54008050
1-O-butyl 2-O-tetradecyl piperidine-1,2-dicarboxylate
CID 91728540
hexadecyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91739313
decyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91739308

Frequently Asked Questions

What is the IUPAC name of butyl 1-(2,3,4,5,6-pentafluorobenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of butyl 1-(2,3,4,5,6-pentafluorobenzoyl)pyrrolidine-2-carboxylate (CID 14205741) is butyl 1-(2,3,4,5,6-pentafluorobenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for butyl 1-(2,3,4,5,6-pentafluorobenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for butyl 1-(2,3,4,5,6-pentafluorobenzoyl)pyrrolidine-2-carboxylate is CCCCOC(=O)C1CCCN1C(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of butyl 1-(2,3,4,5,6-pentafluorobenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is GAGCKAJPRAJFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F5NO3/c1-2-3-7-25-16(24)8-5-4-6-22(8)15(23)9-10(17)12(19)14(21)13(20)11(9)18/h8H,2-7H2,1H3.
What are the key properties of butyl 1-(2,3,4,5,6-pentafluorobenzoyl)pyrrolidine-2-carboxylate?
butyl 1-(2,3,4,5,6-pentafluorobenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 365.30 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-(2,3,4,5,6-pentafluorobenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 14205741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).