hexyl 1-(2,6-difluoro-3-methylbenzoyl)pyrrolidine-2-carboxylate

C19H25F2NO3 — CID 91722297

IUPAChexyl 1-(2,6-difluoro-3-methylbenzoyl)pyrrolidine-2-carboxylate
SMILESCCCCCCOC(=O)C1CCCN1C(=O)c1c(F)ccc(C)c1F
InChIInChI=1S/C19H25F2NO3/c1-3-4-5-6-12-25-19(24)15-8-7-11-22(15)18(23)16-14(20)10-9-13(2)17(16)21/h9-10,15H,3-8,11-12H2,1-2H3
InChIKeyVLVZAYHNUWEMOH-UHFFFAOYSA-N
MW353.41 g/mol
LogP4.00
Rot. Bonds7

About hexyl 1-(2,6-difluoro-3-methylbenzoyl)pyrrolidine-2-carboxylate

hexyl 1-(2,6-difluoro-3-methylbenzoyl)pyrrolidine-2-carboxylate (PubChem CID 91722297) has the molecular formula C19H25F2NO3 and a molecular weight of 353.41 g/mol. Its IUPAC name is hexyl 1-(2,6-difluoro-3-methylbenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namehexyl 1-(2,6-difluoro-3-methylbenzoyl)pyrrolidine-2-carboxylate
PubChem CID91722297
Molecular FormulaC19H25F2NO3
Molecular Weight353.41 g/mol
Exact Mass353.18
IUPAC Namehexyl 1-(2,6-difluoro-3-methylbenzoyl)pyrrolidine-2-carboxylate
SMILESCCCCCCOC(=O)C1CCCN1C(=O)c1c(F)ccc(C)c1F
InChIInChI=1S/C19H25F2NO3/c1-3-4-5-6-12-25-19(24)15-8-7-11-22(15)18(23)16-14(20)10-9-13(2)17(16)21/h9-10,15H,3-8,11-12H2,1-2H3
InChIKeyVLVZAYHNUWEMOH-UHFFFAOYSA-N
XLogP4.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 1-(2,3,4,5,6-pentafluorobenzoyl)pyrrolidine-2-carboxylate
CID 14205741
pentyl 1-(2,6-difluoro-3-methylbenzoyl)piperidine-4-carboxylate
CID 91722248
hexadecyl 1-[2-fluoro-5-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91739301
(2S)-1-(2,6-difluoro-3-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 82815286
pentadecyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91739323
decyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91739319
nonyl 1-(3-methylbenzoyl)pyrrolidine-2-carboxylate
CID 91710725
heptyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 91716545
decyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91739308
hexadecyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91739313
hexyl 1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxylate
CID 91722290
undecyl 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 91724066

Frequently Asked Questions

What is the IUPAC name of hexyl 1-(2,6-difluoro-3-methylbenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of hexyl 1-(2,6-difluoro-3-methylbenzoyl)pyrrolidine-2-carboxylate (CID 91722297) is hexyl 1-(2,6-difluoro-3-methylbenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for hexyl 1-(2,6-difluoro-3-methylbenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for hexyl 1-(2,6-difluoro-3-methylbenzoyl)pyrrolidine-2-carboxylate is CCCCCCOC(=O)C1CCCN1C(=O)c1c(F)ccc(C)c1F.
What is the InChIKey of hexyl 1-(2,6-difluoro-3-methylbenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is VLVZAYHNUWEMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2NO3/c1-3-4-5-6-12-25-19(24)15-8-7-11-22(15)18(23)16-14(20)10-9-13(2)17(16)21/h9-10,15H,3-8,11-12H2,1-2H3.
What are the key properties of hexyl 1-(2,6-difluoro-3-methylbenzoyl)pyrrolidine-2-carboxylate?
hexyl 1-(2,6-difluoro-3-methylbenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 353.41 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 1-(2,6-difluoro-3-methylbenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91722297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).