[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C23H27FN2O3 — CID 155742056

IUPAC[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC=CC1=C(C=C)[C@H](c2ccc(F)cc2)N(C(=O)OC2COC3CN(C)C[C@@H]32)CC1
InChIInChI=1S/C23H27FN2O3/c1-4-15-10-11-26(22(18(15)5-2)16-6-8-17(24)9-7-16)23(27)29-21-14-28-20-13-25(3)12-19(20)21/h4-9,19-22H,1-2,10-14H2,3H3/t19-,20?,21?,22-/m0/s1
InChIKeyZUASTQPWHLOKHC-SAZYNNDCSA-N
MW398.48 g/mol
LogP3.71
Rot. Bonds4

About [(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 155742056) has the molecular formula C23H27FN2O3 and a molecular weight of 398.48 g/mol. Its IUPAC name is [(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Name[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID155742056
Molecular FormulaC23H27FN2O3
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC Name[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC=CC1=C(C=C)[C@H](c2ccc(F)cc2)N(C(=O)OC2COC3CN(C)C[C@@H]32)CC1
InChIInChI=1S/C23H27FN2O3/c1-4-15-10-11-26(22(18(15)5-2)16-6-8-17(24)9-7-16)23(27)29-21-14-28-20-13-25(3)12-19(20)21/h4-9,19-22H,1-2,10-14H2,3H3/t19-,20?,21?,22-/m0/s1
InChIKeyZUASTQPWHLOKHC-SAZYNNDCSA-N
XLogP3.71
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

(3aS*,6aR*)-3-[3-(4-fluorophenyl)propyl]-5-(tetrahydro-2H-pyran-4-yl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
CID 42511685
(3aS*,6aR*)-5-(2-fluorobenzyl)-3-(3-morpholin-4-ylpropyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
CID 56743227
(3aS*,6aR*)-5-(3-fluorobenzyl)-3-(3-morpholin-4-ylpropyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
CID 56752412
(3aR,6aS)-5-[(3,4-difluorophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 164632469
Tert-butyl 4-(3-fluorophenyl)-5-(methoxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 57215079
tert-butyl (2S,3R,5S)-5-(3-fluorophenyl)-3-methoxy-2-propan-2-ylpyrrolidine-1-carboxylate
CID 141700775
tert-butyl (2S,3S,5S)-5-(3-fluorophenyl)-3-methoxy-2-propan-2-ylpyrrolidine-1-carboxylate
CID 141700821
[(3R,3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397496
[(3S,3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397497
[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397498
[(3S,3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (1S)-1-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylate
CID 155741826
[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 155741966

Frequently Asked Questions

What is the IUPAC name of [(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of [(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 155742056) is [(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for [(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for [(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is C=CC1=C(C=C)[C@H](c2ccc(F)cc2)N(C(=O)OC2COC3CN(C)C[C@@H]32)CC1.
What is the InChIKey of [(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is ZUASTQPWHLOKHC-SAZYNNDCSA-N. The full InChI is InChI=1S/C23H27FN2O3/c1-4-15-10-11-26(22(18(15)5-2)16-6-8-17(24)9-7-16)23(27)29-21-14-28-20-13-25(3)12-19(20)21/h4-9,19-22H,1-2,10-14H2,3H3/t19-,20?,21?,22-/m0/s1.
What are the key properties of [(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 398.48 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 155742056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).