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

C22H23NO5 — CID 162638637

IUPACmethyl (3aS,6aS)-5-(2-phenylmethoxybenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
SMILESCOC(=O)[C@@]12COC[C@@H]1CN(C(=O)c1ccccc1OCc1ccccc1)C2
InChIInChI=1S/C22H23NO5/c1-26-21(25)22-14-23(11-17(22)13-27-15-22)20(24)18-9-5-6-10-19(18)28-12-16-7-3-2-4-8-16/h2-10,17H,11-15H2,1H3/t17-,22-/m0/s1
InChIKeyAAZKNOXPZWJWMR-JTSKRJEESA-N
MW381.43 g/mol
LogP2.53
Rot. Bonds5

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

methyl (3aS,6aS)-5-(2-phenylmethoxybenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate (PubChem CID 162638637) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is methyl (3aS,6aS)-5-(2-phenylmethoxybenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6aS)-5-(2-phenylmethoxybenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
PubChem CID162638637
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Namemethyl (3aS,6aS)-5-(2-phenylmethoxybenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
SMILESCOC(=O)[C@@]12COC[C@@H]1CN(C(=O)c1ccccc1OCc1ccccc1)C2
InChIInChI=1S/C22H23NO5/c1-26-21(25)22-14-23(11-17(22)13-27-15-22)20(24)18-9-5-6-10-19(18)28-12-16-7-3-2-4-8-16/h2-10,17H,11-15H2,1H3/t17-,22-/m0/s1
InChIKeyAAZKNOXPZWJWMR-JTSKRJEESA-N
XLogP2.53
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3aS,6aS)-5-(4-chloro-2-methoxybenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 162638715
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
methyl (3aS,6aS)-5-(5-chloro-2-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 163309462
methyl (3aS,6aS)-5-(1-benzofuran-2-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 162625602
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
(3aR,6aR)-5-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 139598532
(3aR,7aR)-2-(2-propoxybenzoyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811353
methyl (3aS,6aS)-5-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 162629855
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
[(3aR,5R,6R,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-phenylmethoxyphenyl)methanone
CID 133114354
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

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,6aS)-5-(2-phenylmethoxybenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate?
The IUPAC name of methyl (3aS,6aS)-5-(2-phenylmethoxybenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate (CID 162638637) is methyl (3aS,6aS)-5-(2-phenylmethoxybenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate.
What is the SMILES notation for methyl (3aS,6aS)-5-(2-phenylmethoxybenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate?
The canonical SMILES for methyl (3aS,6aS)-5-(2-phenylmethoxybenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate is COC(=O)[C@@]12COC[C@@H]1CN(C(=O)c1ccccc1OCc1ccccc1)C2.
What is the InChIKey of methyl (3aS,6aS)-5-(2-phenylmethoxybenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate?
The InChIKey is AAZKNOXPZWJWMR-JTSKRJEESA-N. The full InChI is InChI=1S/C22H23NO5/c1-26-21(25)22-14-23(11-17(22)13-27-15-22)20(24)18-9-5-6-10-19(18)28-12-16-7-3-2-4-8-16/h2-10,17H,11-15H2,1H3/t17-,22-/m0/s1.
What are the key properties of methyl (3aS,6aS)-5-(2-phenylmethoxybenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate?
methyl (3aS,6aS)-5-(2-phenylmethoxybenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate has a molecular weight of 381.43 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,6aS)-5-(2-phenylmethoxybenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate is sourced from PubChem (CID 162638637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).