tert-butyl 3-(2,6-difluorobenzoyl)pyrrolidine-1-carboxylate

C16H19F2NO3 — CID 107091983

IUPACtert-butyl 3-(2,6-difluorobenzoyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)c2c(F)cccc2F)C1
InChIInChI=1S/C16H19F2NO3/c1-16(2,3)22-15(21)19-8-7-10(9-19)14(20)13-11(17)5-4-6-12(13)18/h4-6,10H,7-9H2,1-3H3
InChIKeyPBZVUOYTPMNIEX-UHFFFAOYSA-N
MW311.33 g/mol
LogP3.40
Rot. Bonds2

About tert-butyl 3-(2,6-difluorobenzoyl)pyrrolidine-1-carboxylate

tert-butyl 3-(2,6-difluorobenzoyl)pyrrolidine-1-carboxylate (PubChem CID 107091983) has the molecular formula C16H19F2NO3 and a molecular weight of 311.33 g/mol. Its IUPAC name is tert-butyl 3-(2,6-difluorobenzoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2,6-difluorobenzoyl)pyrrolidine-1-carboxylate
PubChem CID107091983
Molecular FormulaC16H19F2NO3
Molecular Weight311.33 g/mol
Exact Mass311.13
IUPAC Nametert-butyl 3-(2,6-difluorobenzoyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)c2c(F)cccc2F)C1
InChIInChI=1S/C16H19F2NO3/c1-16(2,3)22-15(21)19-8-7-10(9-19)14(20)13-11(17)5-4-6-12(13)18/h4-6,10H,7-9H2,1-3H3
InChIKeyPBZVUOYTPMNIEX-UHFFFAOYSA-N
XLogP3.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R)-3-(4-bromobenzoyl)pyrrolidine-1-carboxylate
CID 124566348
tert-butyl 3-(4-fluoro-2-methylbenzoyl)pyrrolidine-1-carboxylate
CID 107091958
2-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]benzoic acid
CID 59006330
tert-butyl 3-[2-(cyclopropylmethoxy)-3-fluorobenzoyl]piperidine-1-carboxylate
CID 67193895
tert-butyl 4-(6-fluoro-2,3-dihydro-1-benzofuran-7-carbonyl)piperidine-1-carboxylate
CID 118368252
tert-butyl 3-(1,1-diphenylethyl)pyrrolidine-1-carboxylate
CID 174192656
tert-butyl 4-(2-fluoro-6-hydroxyphenyl)piperidine-1-carboxylate
CID 53485826
tert-butyl 3-[2-(2-methylphenyl)acetyl]pyrrolidine-1-carboxylate
CID 107091890
tert-butyl 3-(1-methylpyrazole-3-carbonyl)pyrrolidine-1-carboxylate
CID 107092126
tert-butyl 3-(2-methylpyrazole-3-carbonyl)pyrrolidine-1-carboxylate
CID 107091980
tert-butyl 3-(5-chloro-2-methoxybenzoyl)pyrrolidine-1-carboxylate
CID 107091953
tert-butyl 3-[2-(2,6-difluorophenyl)-2-oxoethyl]-4-oxopiperidine-1-carboxylate
CID 121369143

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,6-difluorobenzoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2,6-difluorobenzoyl)pyrrolidine-1-carboxylate (CID 107091983) is tert-butyl 3-(2,6-difluorobenzoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2,6-difluorobenzoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2,6-difluorobenzoyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)c2c(F)cccc2F)C1.
What is the InChIKey of tert-butyl 3-(2,6-difluorobenzoyl)pyrrolidine-1-carboxylate?
The InChIKey is PBZVUOYTPMNIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO3/c1-16(2,3)22-15(21)19-8-7-10(9-19)14(20)13-11(17)5-4-6-12(13)18/h4-6,10H,7-9H2,1-3H3.
What are the key properties of tert-butyl 3-(2,6-difluorobenzoyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(2,6-difluorobenzoyl)pyrrolidine-1-carboxylate has a molecular weight of 311.33 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,6-difluorobenzoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 107091983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).