tert-butyl 4-[(2R,5R,6R)-2-(4-chlorophenyl)-6-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C24H27ClFNO4 — CID 177312301

IUPACtert-butyl 4-[(2R,5R,6R)-2-(4-chlorophenyl)-6-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C([C@@H]2C3=C(C=C[C@H]2F)O[C@H](c2ccc(Cl)cc2)CO3)CC1
InChIInChI=1S/C24H27ClFNO4/c1-24(2,3)31-23(28)27-12-10-16(11-13-27)21-18(26)8-9-19-22(21)29-14-20(30-19)15-4-6-17(25)7-5-15/h4-10,18,20-21H,11-14H2,1-3H3/t18-,20+,21+/m1/s1
InChIKeyDELISCXWWIBLTM-GIVPXCGWSA-N
MW447.93 g/mol
LogP5.73
Rot. Bonds2

About tert-butyl 4-[(2R,5R,6R)-2-(4-chlorophenyl)-6-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[(2R,5R,6R)-2-(4-chlorophenyl)-6-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 177312301) has the molecular formula C24H27ClFNO4 and a molecular weight of 447.93 g/mol. Its IUPAC name is tert-butyl 4-[(2R,5R,6R)-2-(4-chlorophenyl)-6-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2R,5R,6R)-2-(4-chlorophenyl)-6-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID177312301
Molecular FormulaC24H27ClFNO4
Molecular Weight447.93 g/mol
Exact Mass447.16
IUPAC Nametert-butyl 4-[(2R,5R,6R)-2-(4-chlorophenyl)-6-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C([C@@H]2C3=C(C=C[C@H]2F)O[C@H](c2ccc(Cl)cc2)CO3)CC1
InChIInChI=1S/C24H27ClFNO4/c1-24(2,3)31-23(28)27-12-10-16(11-13-27)21-18(26)8-9-19-22(21)29-14-20(30-19)15-4-6-17(25)7-5-15/h4-10,18,20-21H,11-14H2,1-3H3/t18-,20+,21+/m1/s1
InChIKeyDELISCXWWIBLTM-GIVPXCGWSA-N
XLogP5.73
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.93
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl 4-[(2R,5R,6R)-2-(4-chlorophenyl)-6-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2R,5R,6R)-2-(4-chlorophenyl)-6-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2R,5R,6R)-2-(4-chlorophenyl)-6-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 177312301) is tert-butyl 4-[(2R,5R,6R)-2-(4-chlorophenyl)-6-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2R,5R,6R)-2-(4-chlorophenyl)-6-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2R,5R,6R)-2-(4-chlorophenyl)-6-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C([C@@H]2C3=C(C=C[C@H]2F)O[C@H](c2ccc(Cl)cc2)CO3)CC1.
What is the InChIKey of tert-butyl 4-[(2R,5R,6R)-2-(4-chlorophenyl)-6-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is DELISCXWWIBLTM-GIVPXCGWSA-N. The full InChI is InChI=1S/C24H27ClFNO4/c1-24(2,3)31-23(28)27-12-10-16(11-13-27)21-18(26)8-9-19-22(21)29-14-20(30-19)15-4-6-17(25)7-5-15/h4-10,18,20-21H,11-14H2,1-3H3/t18-,20+,21+/m1/s1.
What are the key properties of tert-butyl 4-[(2R,5R,6R)-2-(4-chlorophenyl)-6-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[(2R,5R,6R)-2-(4-chlorophenyl)-6-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 447.93 g/mol, XLogP of 5.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2R,5R,6R)-2-(4-chlorophenyl)-6-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 177312301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).