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

C9H13N3O4S2 — CID 86629877

IUPACmethyl (2S)-1-[(2-amino-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1S(=O)(=O)c1cnc(N)s1
InChIInChI=1S/C9H13N3O4S2/c1-16-8(13)6-3-2-4-12(6)18(14,15)7-5-11-9(10)17-7/h5-6H,2-4H2,1H3,(H2,10,11)/t6-/m0/s1
InChIKeyHVVIHDSQOSMIGQ-LURJTMIESA-N
MW291.35 g/mol
LogP0.05
Rot. Bonds3

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

methyl (2S)-1-[(2-amino-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate (PubChem CID 86629877) has the molecular formula C9H13N3O4S2 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl (2S)-1-[(2-amino-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2-amino-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate
PubChem CID86629877
Molecular FormulaC9H13N3O4S2
Molecular Weight291.35 g/mol
Exact Mass291.03
IUPAC Namemethyl (2S)-1-[(2-amino-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1S(=O)(=O)c1cnc(N)s1
InChIInChI=1S/C9H13N3O4S2/c1-16-8(13)6-3-2-4-12(6)18(14,15)7-5-11-9(10)17-7/h5-6H,2-4H2,1H3,(H2,10,11)/t6-/m0/s1
InChIKeyHVVIHDSQOSMIGQ-LURJTMIESA-N
XLogP0.05
TPSA102.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.05
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-amino-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(2-amino-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate (CID 86629877) is methyl (2S)-1-[(2-amino-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(2-amino-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2-amino-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1S(=O)(=O)c1cnc(N)s1.
What is the InChIKey of methyl (2S)-1-[(2-amino-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate?
The InChIKey is HVVIHDSQOSMIGQ-LURJTMIESA-N. The full InChI is InChI=1S/C9H13N3O4S2/c1-16-8(13)6-3-2-4-12(6)18(14,15)7-5-11-9(10)17-7/h5-6H,2-4H2,1H3,(H2,10,11)/t6-/m0/s1.
What are the key properties of methyl (2S)-1-[(2-amino-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(2-amino-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2-amino-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 86629877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).