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

C15H26N2O6 — CID 172984117

IUPACtert-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
SMILESCOC1(OC)CO[C@H]2[C@@H]1N(C(=O)OC(C)(C)C)C[C@H]2/C(C)=N\O
InChIInChI=1S/C15H26N2O6/c1-9(16-19)10-7-17(13(18)23-14(2,3)4)12-11(10)22-8-15(12,20-5)21-6/h10-12,19H,7-8H2,1-6H3/b16-9-/t10-,11+,12-/m0/s1
InChIKeyPYWHWZBOTVSOIC-RKZMLFOCSA-N
MW330.38 g/mol
LogP1.46
Rot. Bonds3

About 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

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 (PubChem CID 172984117) has the molecular formula C15H26N2O6 and a molecular weight of 330.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID172984117
Molecular FormulaC15H26N2O6
Molecular Weight330.38 g/mol
Exact Mass330.18
IUPAC Nametert-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
SMILESCOC1(OC)CO[C@H]2[C@@H]1N(C(=O)OC(C)(C)C)C[C@H]2/C(C)=N\O
InChIInChI=1S/C15H26N2O6/c1-9(16-19)10-7-17(13(18)23-14(2,3)4)12-11(10)22-8-15(12,20-5)21-6/h10-12,19H,7-8H2,1-6H3/b16-9-/t10-,11+,12-/m0/s1
InChIKeyPYWHWZBOTVSOIC-RKZMLFOCSA-N
XLogP1.46
TPSA89.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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,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
tert-butyl (3aS,6aS)-3,3-dimethoxy-6-oxo-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 58149480
tert-butyl (3R)-3-[(3aS,6R,6aS)-6-chloro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carbonyl]-5-methylhexanoate
CID 58247477
tert-butyl 3-acetyl-2-methylazetidine-1-carboxylate
CID 122590400
[3,3-dimethoxy-4-[(2-methylpropan-2-yl)oxymethyl]-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-6-yl]methanol
CID 91516241
tert-butyl (3R)-2,3-dimethylazetidine-1-carboxylate
CID 174284070
tert-butyl (3aS,6S,6aR)-6-ethynyl-3,3-dimethoxy-2,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carboxylate;tert-butyl N-[(1S)-2-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]carbamate;(2S)-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 167547501
(2S,3S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 169449252
ethane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 178026408
tert-butyl (2S)-2-acetylaziridine-1-carboxylate
CID 125477207

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1(OC)CO[C@H]2[C@@H]1N(C(=O)OC(C)(C)C)C[C@H]2/C(C)=N\O.
What is the InChIKey of 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?
The InChIKey is PYWHWZBOTVSOIC-RKZMLFOCSA-N. The full InChI is InChI=1S/C15H26N2O6/c1-9(16-19)10-7-17(13(18)23-14(2,3)4)12-11(10)22-8-15(12,20-5)21-6/h10-12,19H,7-8H2,1-6H3/b16-9-/t10-,11+,12-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 330.38 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172984117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).