tert-butyl (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate

C20H28N4O4S — CID 11761599

IUPACtert-butyl (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate
SMILESC[C@@H]1C(=O)N(c2nccs2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)[C@H]12
InChIInChI=1S/C20H28N4O4S/c1-12-15-13(24(16(12)25)18-21-8-11-29-18)7-10-23(15)17(26)14-6-5-9-22(14)19(27)28-20(2,3)4/h8,11-15H,5-7,9-10H2,1-4H3/t12-,13-,14-,15+/m0/s1
InChIKeyKVPOPSWMANARHO-ZQDZILKHSA-N
MW420.54 g/mol
LogP2.49
Rot. Bonds2

About tert-butyl (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 11761599) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID11761599
Molecular FormulaC20H28N4O4S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC Nametert-butyl (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate
SMILESC[C@@H]1C(=O)N(c2nccs2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)[C@H]12
InChIInChI=1S/C20H28N4O4S/c1-12-15-13(24(16(12)25)18-21-8-11-29-18)7-10-23(15)17(26)14-6-5-9-22(14)19(27)28-20(2,3)4/h8,11-15H,5-7,9-10H2,1-4H3/t12-,13-,14-,15+/m0/s1
InChIKeyKVPOPSWMANARHO-ZQDZILKHSA-N
XLogP2.49
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate
CID 11099797
1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate
CID 14237873
(2S)-1-[(2R)-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 124604992
tert-butyl 2-(1,3-oxazole-2-carbonyl)pyrrolidine-1-carboxylate
CID 175539338
tert-butyl 2-methyl-3-(1,3-thiazol-2-ylmethylamino)piperidine-1-carboxylate
CID 104954266
tert-butyl (2S)-2-[(2S)-3-hydroxy-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidine-1-carboxylate
CID 54697225
tert-butyl 2-(2-methylsulfinylthieno[2,3-b]pyridine-3-carbonyl)pyrrolidine-1-carboxylate
CID 68521240
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl (2S)-2-(azepane-1-carbonyl)pyrrolidine-1-carboxylate
CID 10469863
tert-butyl 2-[phenyl(1,3-thiazol-2-yl)carbamoyl]piperidine-1-carboxylate
CID 123994950
tert-butyl 2-(1,3-thiazol-2-ylsulfinylmethyl)pyrrolidine-1-carboxylate
CID 71631501
tert-butyl 2-(2-formylpyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 18699591

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate (CID 11761599) is tert-butyl (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate is C[C@@H]1C(=O)N(c2nccs2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)[C@H]12.
What is the InChIKey of tert-butyl (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is KVPOPSWMANARHO-ZQDZILKHSA-N. The full InChI is InChI=1S/C20H28N4O4S/c1-12-15-13(24(16(12)25)18-21-8-11-29-18)7-10-23(15)17(26)14-6-5-9-22(14)19(27)28-20(2,3)4/h8,11-15H,5-7,9-10H2,1-4H3/t12-,13-,14-,15+/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 420.54 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 11761599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).