tert-butyl 2-[(3,4-difluorophenyl)carbamoyl]pyrrolidine-1-carboxylate

C16H20F2N2O3 — CID 50875699

IUPACtert-butyl 2-[(3,4-difluorophenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C16H20F2N2O3/c1-16(2,3)23-15(22)20-8-4-5-13(20)14(21)19-10-6-7-11(17)12(18)9-10/h6-7,9,13H,4-5,8H2,1-3H3,(H,19,21)
InChIKeyARBLWXRPGSOWIN-UHFFFAOYSA-N
MW326.34 g/mol
LogP3.30
Rot. Bonds2

About tert-butyl 2-[(3,4-difluorophenyl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(3,4-difluorophenyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 50875699) has the molecular formula C16H20F2N2O3 and a molecular weight of 326.34 g/mol. Its IUPAC name is tert-butyl 2-[(3,4-difluorophenyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(3,4-difluorophenyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID50875699
Molecular FormulaC16H20F2N2O3
Molecular Weight326.34 g/mol
Exact Mass326.14
IUPAC Nametert-butyl 2-[(3,4-difluorophenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C16H20F2N2O3/c1-16(2,3)23-15(22)20-8-4-5-13(20)14(21)19-10-6-7-11(17)12(18)9-10/h6-7,9,13H,4-5,8H2,1-3H3,(H,19,21)
InChIKeyARBLWXRPGSOWIN-UHFFFAOYSA-N
XLogP3.30
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 4-(2-((4-fluorophenyl)amino)-2-oxoethyl)piperazine-1-carboxylate
CID 931206
tert-butyl (2S)-2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 11922845
Tert-butyl2-[(2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 3136692
(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-phenylpyrrolidine-2-carboxamide
CID 23646334
tert-butyl (2S)-2-[(2,3-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 685073
Ethyl 4-[2-(3,4-difluoroanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 2441116
N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylcyclopentanecarboxamide
CID 2524258
N-(3-fluorophenyl)-2-[methyl-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]acetamide
CID 4881886
(E)-N-phenyl-1-(4,4,4-trifluoro-3-oxobut-1-en-1-yl)pyrrolidine-2-carboxamide
CID 5873764
N-(4-fluorophenyl)-2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]acetamide
CID 9116461
1-cyclopentyl-N-methyl-5-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]pyrrolidine-3-carboxamide
CID 16305490
2-m-Tolylcarbamoyl-pyrrolidine-1-carboxylic acid isobutyl ester
CID 651520

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3,4-difluorophenyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(3,4-difluorophenyl)carbamoyl]pyrrolidine-1-carboxylate (CID 50875699) is tert-butyl 2-[(3,4-difluorophenyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(3,4-difluorophenyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(3,4-difluorophenyl)carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of tert-butyl 2-[(3,4-difluorophenyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is ARBLWXRPGSOWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2O3/c1-16(2,3)23-15(22)20-8-4-5-13(20)14(21)19-10-6-7-11(17)12(18)9-10/h6-7,9,13H,4-5,8H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl 2-[(3,4-difluorophenyl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(3,4-difluorophenyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 326.34 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3,4-difluorophenyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 50875699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).