butyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate

C16H19ClFNO3 — CID 91736136

IUPACbutyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate
SMILESCCCCOC(=O)C1CCCN1C(=O)c1cccc(Cl)c1F
InChIInChI=1S/C16H19ClFNO3/c1-2-3-10-22-16(21)13-8-5-9-19(13)15(20)11-6-4-7-12(17)14(11)18/h4,6-7,13H,2-3,5,8-10H2,1H3
InChIKeyKGBFTDMYJDPOGR-UHFFFAOYSA-N
MW327.78 g/mol
LogP3.43
Rot. Bonds5

About butyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate

butyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate (PubChem CID 91736136) has the molecular formula C16H19ClFNO3 and a molecular weight of 327.78 g/mol. Its IUPAC name is butyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebutyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate
PubChem CID91736136
Molecular FormulaC16H19ClFNO3
Molecular Weight327.78 g/mol
Exact Mass327.10
IUPAC Namebutyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate
SMILESCCCCOC(=O)C1CCCN1C(=O)c1cccc(Cl)c1F
InChIInChI=1S/C16H19ClFNO3/c1-2-3-10-22-16(21)13-8-5-9-19(13)15(20)11-6-4-7-12(17)14(11)18/h4,6-7,13H,2-3,5,8-10H2,1H3
InChIKeyKGBFTDMYJDPOGR-UHFFFAOYSA-N
XLogP3.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.78
LogP ≤ 53.43
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

ethyl 1-(3-chloro-2-fluorobenzoyl)piperidine-2-carboxylate
CID 80997011
heptyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 91716545
methyl 1-(3-chloro-2-fluorobenzoyl)piperidine-2-carboxylate
CID 80975676
methyl (2R)-1-(3-chloro-2-fluorobenzoyl)piperidine-2-carboxylate
CID 81002507
butyl 1-(2,3,4,5,6-pentafluorobenzoyl)pyrrolidine-2-carboxylate
CID 14205741
hexyl 1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxylate
CID 91722290
butyl 1-(3-fluorobenzoyl)pyrrolidine-2-carboxylate
CID 91711971
ethyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 71431618
propyl 1-(2-fluorobenzoyl)pyrrolidine-2-carboxylate
CID 91711961
tetradecyl 1-(2-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 91715353
ethyl 1-(2-fluoro-3-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 126624209
hexyl 1-(2,6-difluoro-3-methylbenzoyl)pyrrolidine-2-carboxylate
CID 91722297

Frequently Asked Questions

What is the IUPAC name of butyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of butyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate (CID 91736136) is butyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for butyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for butyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate is CCCCOC(=O)C1CCCN1C(=O)c1cccc(Cl)c1F.
What is the InChIKey of butyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is KGBFTDMYJDPOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFNO3/c1-2-3-10-22-16(21)13-8-5-9-19(13)15(20)11-6-4-7-12(17)14(11)18/h4,6-7,13H,2-3,5,8-10H2,1H3.
What are the key properties of butyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate?
butyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 327.78 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91736136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).