[2-(cyclopropylamino)-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate

C16H19ClN2O5S — CID 11920323

IUPAC[2-(cyclopropylamino)-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)NC1CC1
InChIInChI=1S/C16H19ClN2O5S/c17-11-3-7-13(8-4-11)25(22,23)19-9-1-2-14(19)16(21)24-10-15(20)18-12-5-6-12/h3-4,7-8,12,14H,1-2,5-6,9-10H2,(H,18,20)/t14-/m0/s1
InChIKeyCGMPYDLEUIDIGN-AWEZNQCLSA-N
MW386.86 g/mol
LogP1.31
Rot. Bonds6

About [2-(cyclopropylamino)-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate

[2-(cyclopropylamino)-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 11920323) has the molecular formula C16H19ClN2O5S and a molecular weight of 386.86 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID11920323
Molecular FormulaC16H19ClN2O5S
Molecular Weight386.86 g/mol
Exact Mass386.07
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)NC1CC1
InChIInChI=1S/C16H19ClN2O5S/c17-11-3-7-13(8-4-11)25(22,23)19-9-1-2-14(19)16(21)24-10-15(20)18-12-5-6-12/h3-4,7-8,12,14H,1-2,5-6,9-10H2,(H,18,20)/t14-/m0/s1
InChIKeyCGMPYDLEUIDIGN-AWEZNQCLSA-N
XLogP1.31
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate (CID 11920323) is [2-(cyclopropylamino)-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate is O=C(COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)NC1CC1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is CGMPYDLEUIDIGN-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19ClN2O5S/c17-11-3-7-13(8-4-11)25(22,23)19-9-1-2-14(19)16(21)24-10-15(20)18-12-5-6-12/h3-4,7-8,12,14H,1-2,5-6,9-10H2,(H,18,20)/t14-/m0/s1.
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
[2-(cyclopropylamino)-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 386.86 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 11920323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).