methyl (3aS,6aS)-5-(1-benzofuran-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate

C17H17NO5 — CID 162625602

IUPACmethyl (3aS,6aS)-5-(1-benzofuran-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
SMILESCOC(=O)[C@@]12COC[C@@H]1CN(C(=O)c1cc3ccccc3o1)C2
InChIInChI=1S/C17H17NO5/c1-21-16(20)17-9-18(7-12(17)8-22-10-17)15(19)14-6-11-4-2-3-5-13(11)23-14/h2-6,12H,7-10H2,1H3/t12-,17-/m0/s1
InChIKeyJIDBHUYPXOOMGP-SJCJKPOMSA-N
MW315.32 g/mol
LogP1.69
Rot. Bonds2

About methyl (3aS,6aS)-5-(1-benzofuran-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate

methyl (3aS,6aS)-5-(1-benzofuran-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate (PubChem CID 162625602) has the molecular formula C17H17NO5 and a molecular weight of 315.32 g/mol. Its IUPAC name is methyl (3aS,6aS)-5-(1-benzofuran-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6aS)-5-(1-benzofuran-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
PubChem CID162625602
Molecular FormulaC17H17NO5
Molecular Weight315.32 g/mol
Exact Mass315.11
IUPAC Namemethyl (3aS,6aS)-5-(1-benzofuran-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
SMILESCOC(=O)[C@@]12COC[C@@H]1CN(C(=O)c1cc3ccccc3o1)C2
InChIInChI=1S/C17H17NO5/c1-21-16(20)17-9-18(7-12(17)8-22-10-17)15(19)14-6-11-4-2-3-5-13(11)23-14/h2-6,12H,7-10H2,1H3/t12-,17-/m0/s1
InChIKeyJIDBHUYPXOOMGP-SJCJKPOMSA-N
XLogP1.69
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3aS,6aS)-5-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 162630487
methyl (3aS,6aS)-5-(2-phenylmethoxybenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 162638637
methyl (3aS,6aS)-5-[2-(1,3-dihydroisoindol-2-yl)acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 162626555
methyl (3aS,6aS)-5-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 164690604
methyl (3aR,6aR)-5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 172908460
1-benzofuran-2-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79403971
methyl (3aS,6aS)-5-(7-fluoro-2-methylquinoline-4-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 162627912
(3-aminoazetidin-1-yl)-(1-benzofuran-2-yl)methanone
CID 63755277
methyl (3S)-1-(1-benzofuran-2-carbonyl)piperidine-3-carboxylate
CID 78919420
1-benzofuran-2-yl-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63248546
1-benzofuran-2-yl-(3-bromopiperidin-1-yl)methanone
CID 80660959
1-benzofuran-2-yl-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 63263992

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,6aS)-5-(1-benzofuran-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate?
The IUPAC name of methyl (3aS,6aS)-5-(1-benzofuran-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate (CID 162625602) is methyl (3aS,6aS)-5-(1-benzofuran-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate.
What is the SMILES notation for methyl (3aS,6aS)-5-(1-benzofuran-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate?
The canonical SMILES for methyl (3aS,6aS)-5-(1-benzofuran-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate is COC(=O)[C@@]12COC[C@@H]1CN(C(=O)c1cc3ccccc3o1)C2.
What is the InChIKey of methyl (3aS,6aS)-5-(1-benzofuran-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate?
The InChIKey is JIDBHUYPXOOMGP-SJCJKPOMSA-N. The full InChI is InChI=1S/C17H17NO5/c1-21-16(20)17-9-18(7-12(17)8-22-10-17)15(19)14-6-11-4-2-3-5-13(11)23-14/h2-6,12H,7-10H2,1H3/t12-,17-/m0/s1.
What are the key properties of methyl (3aS,6aS)-5-(1-benzofuran-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate?
methyl (3aS,6aS)-5-(1-benzofuran-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate has a molecular weight of 315.32 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,6aS)-5-(1-benzofuran-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate is sourced from PubChem (CID 162625602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).