methyl N-[1-[2-(5-ethyl-1H-imidazol-2-yl)-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C16H24F2N4O3 — CID 123894497

IUPACmethyl N-[1-[2-(5-ethyl-1H-imidazol-2-yl)-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCc1cnc(C2CC(F)(F)CN2C(=O)C(NC(=O)OC)C(C)C)[nH]1
InChIInChI=1S/C16H24F2N4O3/c1-5-10-7-19-13(20-10)11-6-16(17,18)8-22(11)14(23)12(9(2)3)21-15(24)25-4/h7,9,11-12H,5-6,8H2,1-4H3,(H,19,20)(H,21,24)
InChIKeyRINPKEIQKWSQNV-UHFFFAOYSA-N
MW358.39 g/mol
LogP2.26
Rot. Bonds5

About methyl N-[1-[2-(5-ethyl-1H-imidazol-2-yl)-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-(5-ethyl-1H-imidazol-2-yl)-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123894497) has the molecular formula C16H24F2N4O3 and a molecular weight of 358.39 g/mol. Its IUPAC name is methyl N-[1-[2-(5-ethyl-1H-imidazol-2-yl)-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[2-(5-ethyl-1H-imidazol-2-yl)-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID123894497
Molecular FormulaC16H24F2N4O3
Molecular Weight358.39 g/mol
Exact Mass358.18
IUPAC Namemethyl N-[1-[2-(5-ethyl-1H-imidazol-2-yl)-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCc1cnc(C2CC(F)(F)CN2C(=O)C(NC(=O)OC)C(C)C)[nH]1
InChIInChI=1S/C16H24F2N4O3/c1-5-10-7-19-13(20-10)11-6-16(17,18)8-22(11)14(23)12(9(2)3)21-15(24)25-4/h7,9,11-12H,5-6,8H2,1-4H3,(H,19,20)(H,21,24)
InChIKeyRINPKEIQKWSQNV-UHFFFAOYSA-N
XLogP2.26
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(1S,2S)-1-[[(1S)-2-amino-1-methyl-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]-1-[2-[[(2S)-2-[3-(1H-imidazol-4-yl)propanoylamino]propanoyl]amino]acetyl]pyrrolidine-2-carboxamide
CID 497068
deamino-His-Ala-Gly-D-Pro-Ile-Ala-NH2
CID 44366208
deamino-His-Ala-Gly-Pro-Ile-D-Ala-NH2
CID 56675024
Prolinamide, N-[(1,1-dimethylethoxy)carbonyl]histidyl-
CID 381635
Methyl N-((1S)-1-{[(2S)-2-(1H-imidazol-2-YL)tetrahydro-1H-pyrrol-1-YL]carbonyl}-2-methylpropyl)carbamate
CID 89887614
N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1-propionyl-L-prolinamide
CID 90649581
methyl N-[(2S)-1-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-1-oxopropan-2-yl]carbamate
CID 100033455
(2S)-1-[3-(1H-imidazol-5-yl)-2-methylpropanoyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 136584494
Ethylamine, N-tertbutoxycarbonyl-2-[[2-aminocarbonylpyrrolidinyl]carbonyl]-3-[[2-trifluoromethyl]imidazo-4-yl]-
CID 550871
tert-butyl (3R)-4-(cyclohexylcarbamoyl)-3-[2-[2-(trifluoromethyl)-1H-imidazol-5-yl]ethylcarbamoyl]piperazine-1-carboxylate
CID 59884682
methyl 3-acetamido-2-[[(3S)-3-ethyl-1-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl]pyrrolidine-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid
CID 67632667
methyl N-[(2S)-1-[(2S)-4,4-difluoro-2-(5-iodo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90385539

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-(5-ethyl-1H-imidazol-2-yl)-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[2-(5-ethyl-1H-imidazol-2-yl)-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123894497) is methyl N-[1-[2-(5-ethyl-1H-imidazol-2-yl)-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[2-(5-ethyl-1H-imidazol-2-yl)-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[2-(5-ethyl-1H-imidazol-2-yl)-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCc1cnc(C2CC(F)(F)CN2C(=O)C(NC(=O)OC)C(C)C)[nH]1.
What is the InChIKey of methyl N-[1-[2-(5-ethyl-1H-imidazol-2-yl)-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is RINPKEIQKWSQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2N4O3/c1-5-10-7-19-13(20-10)11-6-16(17,18)8-22(11)14(23)12(9(2)3)21-15(24)25-4/h7,9,11-12H,5-6,8H2,1-4H3,(H,19,20)(H,21,24).
What are the key properties of methyl N-[1-[2-(5-ethyl-1H-imidazol-2-yl)-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[1-[2-(5-ethyl-1H-imidazol-2-yl)-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 358.39 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-(5-ethyl-1H-imidazol-2-yl)-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123894497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).