tert-butyl (3aS,6R,6aS)-6-chloro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;tert-butyl (3aS,6R,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate

C24H38Cl2N2O9 — CID 158975266

IUPACtert-butyl (3aS,6R,6aS)-6-chloro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;tert-butyl (3aS,6R,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](Cl)[C@H]2OCC(=O)[C@H]21.COC1(OC)CO[C@@H]2[C@H](Cl)CN(C(=O)OC(C)(C)C)[C@@H]21
InChIInChI=1S/C13H22ClNO5.C11H16ClNO4/c1-12(2,3)20-11(16)15-6-8(14)9-10(15)13(17-4,18-5)7-19-9;1-11(2,3)17-10(15)13-4-6(12)9-8(13)7(14)5-16-9/h8-10H,6-7H2,1-5H3;6,8-9H,4-5H2,1-3H3/t8-,9-,10+;6-,8-,9-/m11/s1
InChIKeyJOHUBHZFWXTTJB-TZWIHEHGSA-N
MW569.48 g/mol
LogP2.78
Rot. Bonds2

About tert-butyl (3aS,6R,6aS)-6-chloro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;tert-butyl (3aS,6R,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate

tert-butyl (3aS,6R,6aS)-6-chloro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;tert-butyl (3aS,6R,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate (PubChem CID 158975266) has the molecular formula C24H38Cl2N2O9 and a molecular weight of 569.48 g/mol. Its IUPAC name is tert-butyl (3aS,6R,6aS)-6-chloro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;tert-butyl (3aS,6R,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6R,6aS)-6-chloro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;tert-butyl (3aS,6R,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate
PubChem CID158975266
Molecular FormulaC24H38Cl2N2O9
Molecular Weight569.48 g/mol
Exact Mass568.20
IUPAC Nametert-butyl (3aS,6R,6aS)-6-chloro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;tert-butyl (3aS,6R,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](Cl)[C@H]2OCC(=O)[C@H]21.COC1(OC)CO[C@@H]2[C@H](Cl)CN(C(=O)OC(C)(C)C)[C@@H]21
InChIInChI=1S/C13H22ClNO5.C11H16ClNO4/c1-12(2,3)20-11(16)15-6-8(14)9-10(15)13(17-4,18-5)7-19-9;1-11(2,3)17-10(15)13-4-6(12)9-8(13)7(14)5-16-9/h8-10H,6-7H2,1-5H3;6,8-9H,4-5H2,1-3H3/t8-,9-,10+;6-,8-,9-/m11/s1
InChIKeyJOHUBHZFWXTTJB-TZWIHEHGSA-N
XLogP2.78
TPSA113.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.48
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl (3aS,6R,6aS)-6-chloro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;tert-butyl (3aS,6R,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate with MolForge

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Related Compounds

tert-butyl (3aS,6R,6aR)-3,3-dimethoxy-6-methyl-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
CID 70228766
tert-butyl 6-hydroxy-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
CID 76563440
tert-butyl (3aS,6S,6aR)-6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
CID 172984117
tert-butyl (3aS,6aS)-3,3-dimethoxy-6-oxo-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 58149480
benzyl (3aS,6aS)-3,3-dimethoxy-6-phenylmethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;ethane;ethene
CID 143593793
tert-butyl 3-oxo-3a,4,6,6a-tetrahydrofuro[2,3-c]pyrrole-5-carboxylate
CID 171371619
methyl (3aS,6aR)-6-(9H-fluoren-9-yl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 91414850
tert-butyl (3R)-2,3-dimethylazetidine-1-carboxylate
CID 174284070
ethane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 178026408
(2S,3S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 169449252
tert-butyl 2,5-dimethyl-3-oxopiperidine-1-carboxylate
CID 155819641
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid
CID 53482071

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6R,6aS)-6-chloro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;tert-butyl (3aS,6R,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of tert-butyl (3aS,6R,6aS)-6-chloro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;tert-butyl (3aS,6R,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate (CID 158975266) is tert-butyl (3aS,6R,6aS)-6-chloro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;tert-butyl (3aS,6R,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6R,6aS)-6-chloro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;tert-butyl (3aS,6R,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for tert-butyl (3aS,6R,6aS)-6-chloro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;tert-butyl (3aS,6R,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](Cl)[C@H]2OCC(=O)[C@H]21.COC1(OC)CO[C@@H]2[C@H](Cl)CN(C(=O)OC(C)(C)C)[C@@H]21.
What is the InChIKey of tert-butyl (3aS,6R,6aS)-6-chloro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;tert-butyl (3aS,6R,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate?
The InChIKey is JOHUBHZFWXTTJB-TZWIHEHGSA-N. The full InChI is InChI=1S/C13H22ClNO5.C11H16ClNO4/c1-12(2,3)20-11(16)15-6-8(14)9-10(15)13(17-4,18-5)7-19-9;1-11(2,3)17-10(15)13-4-6(12)9-8(13)7(14)5-16-9/h8-10H,6-7H2,1-5H3;6,8-9H,4-5H2,1-3H3/t8-,9-,10+;6-,8-,9-/m11/s1.
What are the key properties of tert-butyl (3aS,6R,6aS)-6-chloro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;tert-butyl (3aS,6R,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate?
tert-butyl (3aS,6R,6aS)-6-chloro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;tert-butyl (3aS,6R,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate has a molecular weight of 569.48 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6R,6aS)-6-chloro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;tert-butyl (3aS,6R,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 158975266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).