tert-butyl (3S)-3-[4-[6-(2,4-difluorophenyl)-2-(2,2-dimethylpropanoyloxy)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenoxy]pyrrolidine-1-carboxylate

C37H41F2NO5 — CID 130252617

IUPACtert-butyl (3S)-3-[4-[6-(2,4-difluorophenyl)-2-(2,2-dimethylpropanoyloxy)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2ccc(C3=C(c4ccc(F)cc4F)CCCc4cc(OC(=O)C(C)(C)C)ccc43)cc2)C1
InChIInChI=1S/C37H41F2NO5/c1-36(2,3)34(41)44-27-15-17-29-24(20-27)8-7-9-31(30-16-12-25(38)21-32(30)39)33(29)23-10-13-26(14-11-23)43-28-18-19-40(22-28)35(42)45-37(4,5)6/h10-17,20-21,28H,7-9,18-19,22H2,1-6H3/t28-/m0/s1
InChIKeyWFHDTHAEPBZCEG-NDEPHWFRSA-N
MW617.73 g/mol
LogP8.60
Rot. Bonds5

About tert-butyl (3S)-3-[4-[6-(2,4-difluorophenyl)-2-(2,2-dimethylpropanoyloxy)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenoxy]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[4-[6-(2,4-difluorophenyl)-2-(2,2-dimethylpropanoyloxy)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenoxy]pyrrolidine-1-carboxylate (PubChem CID 130252617) has the molecular formula C37H41F2NO5 and a molecular weight of 617.73 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-[6-(2,4-difluorophenyl)-2-(2,2-dimethylpropanoyloxy)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[4-[6-(2,4-difluorophenyl)-2-(2,2-dimethylpropanoyloxy)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenoxy]pyrrolidine-1-carboxylate
PubChem CID130252617
Molecular FormulaC37H41F2NO5
Molecular Weight617.73 g/mol
Exact Mass617.30
IUPAC Nametert-butyl (3S)-3-[4-[6-(2,4-difluorophenyl)-2-(2,2-dimethylpropanoyloxy)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2ccc(C3=C(c4ccc(F)cc4F)CCCc4cc(OC(=O)C(C)(C)C)ccc43)cc2)C1
InChIInChI=1S/C37H41F2NO5/c1-36(2,3)34(41)44-27-15-17-29-24(20-27)8-7-9-31(30-16-12-25(38)21-32(30)39)33(29)23-10-13-26(14-11-23)43-28-18-19-40(22-28)35(42)45-37(4,5)6/h10-17,20-21,28H,7-9,18-19,22H2,1-6H3/t28-/m0/s1
InChIKeyWFHDTHAEPBZCEG-NDEPHWFRSA-N
XLogP8.60
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.73
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-[6-(2,4-difluorophenyl)-2-(2,2-dimethylpropanoyloxy)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[4-[6-(2,4-difluorophenyl)-2-(2,2-dimethylpropanoyloxy)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenoxy]pyrrolidine-1-carboxylate (CID 130252617) is tert-butyl (3S)-3-[4-[6-(2,4-difluorophenyl)-2-(2,2-dimethylpropanoyloxy)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[4-[6-(2,4-difluorophenyl)-2-(2,2-dimethylpropanoyloxy)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[4-[6-(2,4-difluorophenyl)-2-(2,2-dimethylpropanoyloxy)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Oc2ccc(C3=C(c4ccc(F)cc4F)CCCc4cc(OC(=O)C(C)(C)C)ccc43)cc2)C1.
What is the InChIKey of tert-butyl (3S)-3-[4-[6-(2,4-difluorophenyl)-2-(2,2-dimethylpropanoyloxy)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenoxy]pyrrolidine-1-carboxylate?
The InChIKey is WFHDTHAEPBZCEG-NDEPHWFRSA-N. The full InChI is InChI=1S/C37H41F2NO5/c1-36(2,3)34(41)44-27-15-17-29-24(20-27)8-7-9-31(30-16-12-25(38)21-32(30)39)33(29)23-10-13-26(14-11-23)43-28-18-19-40(22-28)35(42)45-37(4,5)6/h10-17,20-21,28H,7-9,18-19,22H2,1-6H3/t28-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[4-[6-(2,4-difluorophenyl)-2-(2,2-dimethylpropanoyloxy)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenoxy]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[4-[6-(2,4-difluorophenyl)-2-(2,2-dimethylpropanoyloxy)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 617.73 g/mol, XLogP of 8.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[4-[6-(2,4-difluorophenyl)-2-(2,2-dimethylpropanoyloxy)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 130252617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).