methyl (2S)-1-[(2-acetamido-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate

C11H15N3O5S2 — CID 86629875

IUPACmethyl (2S)-1-[(2-acetamido-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1S(=O)(=O)c1cnc(NC(C)=O)s1
InChIInChI=1S/C11H15N3O5S2/c1-7(15)13-11-12-6-9(20-11)21(17,18)14-5-3-4-8(14)10(16)19-2/h6,8H,3-5H2,1-2H3,(H,12,13,15)/t8-/m0/s1
InChIKeyLMSHPFRVDKXULT-QMMMGPOBSA-N
MW333.39 g/mol
LogP0.43
Rot. Bonds4

About methyl (2S)-1-[(2-acetamido-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(2-acetamido-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate (PubChem CID 86629875) has the molecular formula C11H15N3O5S2 and a molecular weight of 333.39 g/mol. Its IUPAC name is methyl (2S)-1-[(2-acetamido-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2-acetamido-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate
PubChem CID86629875
Molecular FormulaC11H15N3O5S2
Molecular Weight333.39 g/mol
Exact Mass333.05
IUPAC Namemethyl (2S)-1-[(2-acetamido-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1S(=O)(=O)c1cnc(NC(C)=O)s1
InChIInChI=1S/C11H15N3O5S2/c1-7(15)13-11-12-6-9(20-11)21(17,18)14-5-3-4-8(14)10(16)19-2/h6,8H,3-5H2,1-2H3,(H,12,13,15)/t8-/m0/s1
InChIKeyLMSHPFRVDKXULT-QMMMGPOBSA-N
XLogP0.43
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2-acetamido-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(2-acetamido-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate (CID 86629875) is methyl (2S)-1-[(2-acetamido-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(2-acetamido-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2-acetamido-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1S(=O)(=O)c1cnc(NC(C)=O)s1.
What is the InChIKey of methyl (2S)-1-[(2-acetamido-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate?
The InChIKey is LMSHPFRVDKXULT-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15N3O5S2/c1-7(15)13-11-12-6-9(20-11)21(17,18)14-5-3-4-8(14)10(16)19-2/h6,8H,3-5H2,1-2H3,(H,12,13,15)/t8-/m0/s1.
What are the key properties of methyl (2S)-1-[(2-acetamido-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(2-acetamido-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate has a molecular weight of 333.39 g/mol, XLogP of 0.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2-acetamido-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 86629875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).