[(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

C25H31FN2O4 — CID 155741966

IUPAC[(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
SMILESC=CC1=C(C=C)[C@H](c2ccc(F)cc2)N(C(=O)O[C@H]2CCN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C25H31FN2O4/c1-6-17-12-15-28(22(21(17)7-2)18-8-10-19(26)11-9-18)24(30)31-20-13-14-27(16-20)23(29)32-25(3,4)5/h6-11,20,22H,1-2,12-16H2,3-5H3/t20-,22-/m0/s1
InChIKeyZEDREKKPDBSQIZ-UNMCSNQZSA-N
MW442.53 g/mol
LogP5.39
Rot. Bonds4

About [(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

[(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 (PubChem CID 155741966) has the molecular formula C25H31FN2O4 and a molecular weight of 442.53 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID155741966
Molecular FormulaC25H31FN2O4
Molecular Weight442.53 g/mol
Exact Mass442.23
IUPAC Name[(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
SMILESC=CC1=C(C=C)[C@H](c2ccc(F)cc2)N(C(=O)O[C@H]2CCN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C25H31FN2O4/c1-6-17-12-15-28(22(21(17)7-2)18-8-10-19(26)11-9-18)24(30)31-20-13-14-27(16-20)23(29)32-25(3,4)5/h6-11,20,22H,1-2,12-16H2,3-5H3/t20-,22-/m0/s1
InChIKeyZEDREKKPDBSQIZ-UNMCSNQZSA-N
XLogP5.39
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.53
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Fenpipalone
CID 30822
(R)-3-((4''-fluorobiphenyl-4-yl)methyl)-5-methyloxazolidin-2-one
CID 25173697
(R)-3-(biphenyl-4-ylmethyl)-5-methyloxazolidin-2-one
CID 25173776
(R)-3-((2''-fluorobiphenyl-4-yl)methyl)-5-methyloxazolidin-2-one
CID 44591713
(R)-3-((3''-fluorobiphenyl-4-yl)methyl)-5-methyloxazolidin-2-one
CID 44591714
(5R)-3-[[4-(2,4-difluorophenyl)phenyl]methyl]-5-methyl-1,3-oxazolidin-2-one
CID 44591773
(4R)-3-[4-[benzyl(methyl)amino]butyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134136675
3-[4-[Benzyl(methyl)amino]butyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134150074
(4S)-3-[4-[benzyl(methyl)amino]butyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134157470
5-(4-Benzhydryl-piperazin-1-ylmethyl)-3-isopropyl-oxazolidin-2-one
CID 76072440
3-Allyl-5-(4-benzhydryl-piperazin-1-ylmethyl)-oxazolidin-2-one
CID 76072441
US10030020, Example 150
CID 132114864

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CC1=C(C=C)[C@H](c2ccc(F)cc2)N(C(=O)O[C@H]2CCN(C(=O)OC(C)(C)C)C2)CC1.
What is the InChIKey of [(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?
The InChIKey is ZEDREKKPDBSQIZ-UNMCSNQZSA-N. The full InChI is InChI=1S/C25H31FN2O4/c1-6-17-12-15-28(22(21(17)7-2)18-8-10-19(26)11-9-18)24(30)31-20-13-14-27(16-20)23(29)32-25(3,4)5/h6-11,20,22H,1-2,12-16H2,3-5H3/t20-,22-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 442.53 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 155741966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).