benzyl (2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-1-carboxylate

C19H23F3N2O4 — CID 67784510

IUPACbenzyl (2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)C(NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C19H23F3N2O4/c1-12(2)15(16(25)19(20,21)22)23-17(26)14-9-6-10-24(14)18(27)28-11-13-7-4-3-5-8-13/h3-5,7-8,12,14-15H,6,9-11H2,1-2H3,(H,23,26)/t14-,15?/m0/s1
InChIKeyKEXLCEDPISFQRW-MLCCFXAWSA-N
MW400.40 g/mol
LogP3.06
Rot. Bonds6

About benzyl (2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 67784510) has the molecular formula C19H23F3N2O4 and a molecular weight of 400.40 g/mol. Its IUPAC name is benzyl (2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID67784510
Molecular FormulaC19H23F3N2O4
Molecular Weight400.40 g/mol
Exact Mass400.16
IUPAC Namebenzyl (2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)C(NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C19H23F3N2O4/c1-12(2)15(16(25)19(20,21)22)23-17(26)14-9-6-10-24(14)18(27)28-11-13-7-4-3-5-8-13/h3-5,7-8,12,14-15H,6,9-11H2,1-2H3,(H,23,26)/t14-,15?/m0/s1
InChIKeyKEXLCEDPISFQRW-MLCCFXAWSA-N
XLogP3.06
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 92842574
benzyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 10696687
benzyl 2-[[5,5-difluoro-6-[(2-hydroxy-2-phenylethyl)amino]-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 54171693
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]propan-2-yl]carbamate
CID 20834250
2-[[(2S)-2-[[2,2-difluoro-5-methyl-3-oxo-4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18635168
benzyl 2-[[5,5-difluoro-6-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-4,6-dioxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 18635169
benzyl 2-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4092929
benzyl (2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 131710410
(2S)-6-amino-2-[[2,2-difluoro-5-methyl-3-oxo-4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]hexanoyl]-phenylmethoxycarbonylamino]hexanoic acid
CID 154479419
benzyl (2S)-2-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 174258727
benzyl (2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-3-methylbutanoate
CID 150631043
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CID 10869549

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-1-carboxylate (CID 67784510) is benzyl (2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-1-carboxylate is CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)C(F)(F)F.
What is the InChIKey of benzyl (2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is KEXLCEDPISFQRW-MLCCFXAWSA-N. The full InChI is InChI=1S/C19H23F3N2O4/c1-12(2)15(16(25)19(20,21)22)23-17(26)14-9-6-10-24(14)18(27)28-11-13-7-4-3-5-8-13/h3-5,7-8,12,14-15H,6,9-11H2,1-2H3,(H,23,26)/t14-,15?/m0/s1.
What are the key properties of benzyl (2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 400.40 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67784510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).