[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate

C16H19FN2O7S — CID 8548441

IUPAC[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)NC(=O)[C@@H](C)OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F
InChIInChI=1S/C16H19FN2O7S/c1-10(14(20)18-16(22)25-2)26-15(21)12-7-5-9-19(12)27(23,24)13-8-4-3-6-11(13)17/h3-4,6,8,10,12H,5,7,9H2,1-2H3,(H,18,20,22)/t10-,12+/m1/s1
InChIKeyAXLBRHFRJQYHEQ-PWSUYJOCSA-N
MW402.40 g/mol
LogP0.79
Rot. Bonds5

About [(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate

[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 8548441) has the molecular formula C16H19FN2O7S and a molecular weight of 402.40 g/mol. Its IUPAC name is [(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID8548441
Molecular FormulaC16H19FN2O7S
Molecular Weight402.40 g/mol
Exact Mass402.09
IUPAC Name[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)NC(=O)[C@@H](C)OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F
InChIInChI=1S/C16H19FN2O7S/c1-10(14(20)18-16(22)25-2)26-15(21)12-7-5-9-19(12)27(23,24)13-8-4-3-6-11(13)17/h3-4,6,8,10,12H,5,7,9H2,1-2H3,(H,18,20,22)/t10-,12+/m1/s1
InChIKeyAXLBRHFRJQYHEQ-PWSUYJOCSA-N
XLogP0.79
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4-methylphenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 7569943
[2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2437393
1-(2-fluorophenyl)sulfonyl-N-[1-(2-methylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 24654663
(3-fluoro-4-methoxyphenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 8581634
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2448858
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 7534262
[(2R)-1-anilino-1-oxopropan-2-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11907606
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 42898353
1-(2-fluorophenyl)sulfonyl-N-prop-2-ynylpyrrolidine-2-carboxamide
CID 24641779
(2R)-1-(2-fluorophenyl)sulfonyl-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 2119678
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 8940223
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55420117

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of [(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate (CID 8548441) is [(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for [(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for [(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate is COC(=O)NC(=O)[C@@H](C)OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F.
What is the InChIKey of [(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is AXLBRHFRJQYHEQ-PWSUYJOCSA-N. The full InChI is InChI=1S/C16H19FN2O7S/c1-10(14(20)18-16(22)25-2)26-15(21)12-7-5-9-19(12)27(23,24)13-8-4-3-6-11(13)17/h3-4,6,8,10,12H,5,7,9H2,1-2H3,(H,18,20,22)/t10-,12+/m1/s1.
What are the key properties of [(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 402.40 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 8548441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).