tert-butyl (1R,3'S)-3'-[4-[2-(iodomethyl)phenyl]-2-methylphenyl]-6-methoxyspiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-1'-carboxylate

C31H35IN2O4 — CID 149431849

IUPACtert-butyl (1R,3'S)-3'-[4-[2-(iodomethyl)phenyl]-2-methylphenyl]-6-methoxyspiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-1'-carboxylate
SMILESCOc1cc2c(cn1)CO[C@@]21CCN(C(=O)OC(C)(C)C)C[C@@H]1c1ccc(-c2ccccc2CI)cc1C
InChIInChI=1S/C31H35IN2O4/c1-20-14-21(25-9-7-6-8-22(25)16-32)10-11-24(20)27-18-34(29(35)38-30(2,3)4)13-12-31(27)26-15-28(36-5)33-17-23(26)19-37-31/h6-11,14-15,17,27H,12-13,16,18-19H2,1-5H3/t27-,31+/m1/s1
InChIKeyJAMIEPURFVIMTA-JOMNFKBKSA-N
MW626.54 g/mol
LogP7.15
Rot. Bonds4

About tert-butyl (1R,3'S)-3'-[4-[2-(iodomethyl)phenyl]-2-methylphenyl]-6-methoxyspiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-1'-carboxylate

tert-butyl (1R,3'S)-3'-[4-[2-(iodomethyl)phenyl]-2-methylphenyl]-6-methoxyspiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-1'-carboxylate (PubChem CID 149431849) has the molecular formula C31H35IN2O4 and a molecular weight of 626.54 g/mol. Its IUPAC name is tert-butyl (1R,3'S)-3'-[4-[2-(iodomethyl)phenyl]-2-methylphenyl]-6-methoxyspiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3'S)-3'-[4-[2-(iodomethyl)phenyl]-2-methylphenyl]-6-methoxyspiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-1'-carboxylate
PubChem CID149431849
Molecular FormulaC31H35IN2O4
Molecular Weight626.54 g/mol
Exact Mass626.16
IUPAC Nametert-butyl (1R,3'S)-3'-[4-[2-(iodomethyl)phenyl]-2-methylphenyl]-6-methoxyspiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-1'-carboxylate
SMILESCOc1cc2c(cn1)CO[C@@]21CCN(C(=O)OC(C)(C)C)C[C@@H]1c1ccc(-c2ccccc2CI)cc1C
InChIInChI=1S/C31H35IN2O4/c1-20-14-21(25-9-7-6-8-22(25)16-32)10-11-24(20)27-18-34(29(35)38-30(2,3)4)13-12-31(27)26-15-28(36-5)33-17-23(26)19-37-31/h6-11,14-15,17,27H,12-13,16,18-19H2,1-5H3/t27-,31+/m1/s1
InChIKeyJAMIEPURFVIMTA-JOMNFKBKSA-N
XLogP7.15
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.54
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (1R,3'S)-3'-[4-[2-(iodomethyl)phenyl]-2-methylphenyl]-6-methoxyspiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3'S)-3'-[4-[2-(iodomethyl)phenyl]-2-methylphenyl]-6-methoxyspiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl (1R,3'S)-3'-[4-[2-(iodomethyl)phenyl]-2-methylphenyl]-6-methoxyspiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-1'-carboxylate (CID 149431849) is tert-butyl (1R,3'S)-3'-[4-[2-(iodomethyl)phenyl]-2-methylphenyl]-6-methoxyspiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (1R,3'S)-3'-[4-[2-(iodomethyl)phenyl]-2-methylphenyl]-6-methoxyspiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (1R,3'S)-3'-[4-[2-(iodomethyl)phenyl]-2-methylphenyl]-6-methoxyspiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-1'-carboxylate is COc1cc2c(cn1)CO[C@@]21CCN(C(=O)OC(C)(C)C)C[C@@H]1c1ccc(-c2ccccc2CI)cc1C.
What is the InChIKey of tert-butyl (1R,3'S)-3'-[4-[2-(iodomethyl)phenyl]-2-methylphenyl]-6-methoxyspiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-1'-carboxylate?
The InChIKey is JAMIEPURFVIMTA-JOMNFKBKSA-N. The full InChI is InChI=1S/C31H35IN2O4/c1-20-14-21(25-9-7-6-8-22(25)16-32)10-11-24(20)27-18-34(29(35)38-30(2,3)4)13-12-31(27)26-15-28(36-5)33-17-23(26)19-37-31/h6-11,14-15,17,27H,12-13,16,18-19H2,1-5H3/t27-,31+/m1/s1.
What are the key properties of tert-butyl (1R,3'S)-3'-[4-[2-(iodomethyl)phenyl]-2-methylphenyl]-6-methoxyspiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-1'-carboxylate?
tert-butyl (1R,3'S)-3'-[4-[2-(iodomethyl)phenyl]-2-methylphenyl]-6-methoxyspiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-1'-carboxylate has a molecular weight of 626.54 g/mol, XLogP of 7.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3'S)-3'-[4-[2-(iodomethyl)phenyl]-2-methylphenyl]-6-methoxyspiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 149431849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).