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

C17H27N3O4 — CID 11099797

IUPACtert-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
SMILESC[C@@H]1C(=O)N[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)[C@@H]21
InChIInChI=1S/C17H27N3O4/c1-10-13-11(18-14(10)21)7-9-20(13)15(22)12-6-5-8-19(12)16(23)24-17(2,3)4/h10-13H,5-9H2,1-4H3,(H,18,21)/t10-,11-,12-,13+/m0/s1
InChIKeyDETPFNDHJIXZKZ-ZDEQEGDKSA-N
MW337.42 g/mol
LogP1.12
Rot. Bonds1

About 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

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 (PubChem CID 11099797) has the molecular formula C17H27N3O4 and a molecular weight of 337.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID11099797
Molecular FormulaC17H27N3O4
Molecular Weight337.42 g/mol
Exact Mass337.20
IUPAC Nametert-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
SMILESC[C@@H]1C(=O)N[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)[C@@H]21
InChIInChI=1S/C17H27N3O4/c1-10-13-11(18-14(10)21)7-9-20(13)15(22)12-6-5-8-19(12)16(23)24-17(2,3)4/h10-13H,5-9H2,1-4H3,(H,18,21)/t10-,11-,12-,13+/m0/s1
InChIKeyDETPFNDHJIXZKZ-ZDEQEGDKSA-N
XLogP1.12
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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tert-butyl (1R,5S)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
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tert-butyl (2S)-2-(azepane-1-carbonyl)pyrrolidine-1-carboxylate
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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
tert-butyl 2-(2-formylpyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 18699591
tert-butyl (2S)-2-[(2S)-3-hydroxy-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidine-1-carboxylate
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tert-butyl (2R)-2-[4-(dimethylamino)piperidine-1-carbonyl]pyrrolidine-1-carboxylate
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tert-butyl 2-(2,2-dimethylpropanoyl)pyrrolidine-1-carboxylate
CID 15309799
1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate
CID 14237873
tert-butyl (2S)-2-carbonofluoridoylpyrrolidine-1-carboxylate
CID 10878587
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-oxobutanoic acid
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1C(=O)N[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)[C@@H]21.
What is the InChIKey of 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?
The InChIKey is DETPFNDHJIXZKZ-ZDEQEGDKSA-N. The full InChI is InChI=1S/C17H27N3O4/c1-10-13-11(18-14(10)21)7-9-20(13)15(22)12-6-5-8-19(12)16(23)24-17(2,3)4/h10-13H,5-9H2,1-4H3,(H,18,21)/t10-,11-,12-,13+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 337.42 g/mol, XLogP of 1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11099797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).