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

C9H13N3O4S2 — CID 86630199

IUPACmethyl (2R)-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-/m1/s1
InChIKeyHVVIHDSQOSMIGQ-ZCFIWIBFSA-N
MW291.35 g/mol
LogP0.05
Rot. Bonds3

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

methyl (2R)-1-[(2-amino-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate (PubChem CID 86630199) has the molecular formula C9H13N3O4S2 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl (2R)-1-[(2-amino-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-[(2-amino-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate
PubChem CID86630199
Molecular FormulaC9H13N3O4S2
Molecular Weight291.35 g/mol
Exact Mass291.03
IUPAC Namemethyl (2R)-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-/m1/s1
InChIKeyHVVIHDSQOSMIGQ-ZCFIWIBFSA-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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Related Compounds

ethyl (2S)-1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate
CID 58328464
methyl (2S)-1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate
CID 58328496
Ethyl 1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate
CID 76762020
Methyl 1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate
CID 76762030
Methyl 1-[(2-amino-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate
CID 86253784
(S)-1-(2-acetylamino-thiazole-5-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 86629875
(S)-1-(2-aminothiazole-5-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 86629877
1-(2-Amino-thiazole-5-sulfonylamino)cyclobutanecarboxylic acid methyl ester
CID 86630197
Methyl 1-[(2-acetamido-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate
CID 87216271
(2S)-1-[(2-acetamido-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid
CID 88892655
(2S)-1-[(2-amino-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid
CID 88892692
Methyl 1-(1,3-thiazol-5-ylsulfonyl)pyrrolidine-2-carboxylate
CID 91101499

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-[(2-amino-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R)-1-[(2-amino-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate (CID 86630199) is methyl (2R)-1-[(2-amino-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-[(2-amino-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R)-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 (2R)-1-[(2-amino-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate?
The InChIKey is HVVIHDSQOSMIGQ-ZCFIWIBFSA-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-/m1/s1.
What are the key properties of methyl (2R)-1-[(2-amino-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate?
methyl (2R)-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 (2R)-1-[(2-amino-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 86630199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).