tert-butyl (2S)-2-[4-[3-[(1R,2R)-6-tert-butyl-2-(2,3,4-trifluorophenyl)cycloheptyl]-3-oxopropyl]piperidin-1-yl]-3-(2,3-difluoro-4-methylphenyl)propanoate

C39H52F5NO3 — CID 134591597

IUPACtert-butyl (2S)-2-[4-[3-[(1R,2R)-6-tert-butyl-2-(2,3,4-trifluorophenyl)cycloheptyl]-3-oxopropyl]piperidin-1-yl]-3-(2,3-difluoro-4-methylphenyl)propanoate
SMILESCc1ccc(C[C@@H](C(=O)OC(C)(C)C)N2CCC(CCC(=O)[C@@H]3CC(C(C)(C)C)CCC[C@H]3c3ccc(F)c(F)c3F)CC2)c(F)c1F
InChIInChI=1S/C39H52F5NO3/c1-23-11-13-25(34(42)33(23)41)21-31(37(47)48-39(5,6)7)45-19-17-24(18-20-45)12-16-32(46)29-22-26(38(2,3)4)9-8-10-27(29)28-14-15-30(40)36(44)35(28)43/h11,13-15,24,26-27,29,31H,8-10,12,16-22H2,1-7H3/t26?,27-,29+,31-/m0/s1
InChIKeyOXSLRAKTSOJEOW-KABBSOHSSA-N
MW677.84 g/mol
LogP9.64
Rot. Bonds9

About tert-butyl (2S)-2-[4-[3-[(1R,2R)-6-tert-butyl-2-(2,3,4-trifluorophenyl)cycloheptyl]-3-oxopropyl]piperidin-1-yl]-3-(2,3-difluoro-4-methylphenyl)propanoate

tert-butyl (2S)-2-[4-[3-[(1R,2R)-6-tert-butyl-2-(2,3,4-trifluorophenyl)cycloheptyl]-3-oxopropyl]piperidin-1-yl]-3-(2,3-difluoro-4-methylphenyl)propanoate (PubChem CID 134591597) has the molecular formula C39H52F5NO3 and a molecular weight of 677.84 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-[3-[(1R,2R)-6-tert-butyl-2-(2,3,4-trifluorophenyl)cycloheptyl]-3-oxopropyl]piperidin-1-yl]-3-(2,3-difluoro-4-methylphenyl)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-[3-[(1R,2R)-6-tert-butyl-2-(2,3,4-trifluorophenyl)cycloheptyl]-3-oxopropyl]piperidin-1-yl]-3-(2,3-difluoro-4-methylphenyl)propanoate
PubChem CID134591597
Molecular FormulaC39H52F5NO3
Molecular Weight677.84 g/mol
Exact Mass677.39
IUPAC Nametert-butyl (2S)-2-[4-[3-[(1R,2R)-6-tert-butyl-2-(2,3,4-trifluorophenyl)cycloheptyl]-3-oxopropyl]piperidin-1-yl]-3-(2,3-difluoro-4-methylphenyl)propanoate
SMILESCc1ccc(C[C@@H](C(=O)OC(C)(C)C)N2CCC(CCC(=O)[C@@H]3CC(C(C)(C)C)CCC[C@H]3c3ccc(F)c(F)c3F)CC2)c(F)c1F
InChIInChI=1S/C39H52F5NO3/c1-23-11-13-25(34(42)33(23)41)21-31(37(47)48-39(5,6)7)45-19-17-24(18-20-45)12-16-32(46)29-22-26(38(2,3)4)9-8-10-27(29)28-14-15-30(40)36(44)35(28)43/h11,13-15,24,26-27,29,31H,8-10,12,16-22H2,1-7H3/t26?,27-,29+,31-/m0/s1
InChIKeyOXSLRAKTSOJEOW-KABBSOHSSA-N
XLogP9.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.84
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[4-[3-[(1R,2R)-6-tert-butyl-2-(2,3,4-trifluorophenyl)cycloheptyl]-3-oxopropyl]piperidin-1-yl]-3-(2,3-difluoro-4-methylphenyl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-[3-[(1R,2R)-6-tert-butyl-2-(2,3,4-trifluorophenyl)cycloheptyl]-3-oxopropyl]piperidin-1-yl]-3-(2,3-difluoro-4-methylphenyl)propanoate?
The IUPAC name of tert-butyl (2S)-2-[4-[3-[(1R,2R)-6-tert-butyl-2-(2,3,4-trifluorophenyl)cycloheptyl]-3-oxopropyl]piperidin-1-yl]-3-(2,3-difluoro-4-methylphenyl)propanoate (CID 134591597) is tert-butyl (2S)-2-[4-[3-[(1R,2R)-6-tert-butyl-2-(2,3,4-trifluorophenyl)cycloheptyl]-3-oxopropyl]piperidin-1-yl]-3-(2,3-difluoro-4-methylphenyl)propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[4-[3-[(1R,2R)-6-tert-butyl-2-(2,3,4-trifluorophenyl)cycloheptyl]-3-oxopropyl]piperidin-1-yl]-3-(2,3-difluoro-4-methylphenyl)propanoate?
The canonical SMILES for tert-butyl (2S)-2-[4-[3-[(1R,2R)-6-tert-butyl-2-(2,3,4-trifluorophenyl)cycloheptyl]-3-oxopropyl]piperidin-1-yl]-3-(2,3-difluoro-4-methylphenyl)propanoate is Cc1ccc(C[C@@H](C(=O)OC(C)(C)C)N2CCC(CCC(=O)[C@@H]3CC(C(C)(C)C)CCC[C@H]3c3ccc(F)c(F)c3F)CC2)c(F)c1F.
What is the InChIKey of tert-butyl (2S)-2-[4-[3-[(1R,2R)-6-tert-butyl-2-(2,3,4-trifluorophenyl)cycloheptyl]-3-oxopropyl]piperidin-1-yl]-3-(2,3-difluoro-4-methylphenyl)propanoate?
The InChIKey is OXSLRAKTSOJEOW-KABBSOHSSA-N. The full InChI is InChI=1S/C39H52F5NO3/c1-23-11-13-25(34(42)33(23)41)21-31(37(47)48-39(5,6)7)45-19-17-24(18-20-45)12-16-32(46)29-22-26(38(2,3)4)9-8-10-27(29)28-14-15-30(40)36(44)35(28)43/h11,13-15,24,26-27,29,31H,8-10,12,16-22H2,1-7H3/t26?,27-,29+,31-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-[3-[(1R,2R)-6-tert-butyl-2-(2,3,4-trifluorophenyl)cycloheptyl]-3-oxopropyl]piperidin-1-yl]-3-(2,3-difluoro-4-methylphenyl)propanoate?
tert-butyl (2S)-2-[4-[3-[(1R,2R)-6-tert-butyl-2-(2,3,4-trifluorophenyl)cycloheptyl]-3-oxopropyl]piperidin-1-yl]-3-(2,3-difluoro-4-methylphenyl)propanoate has a molecular weight of 677.84 g/mol, XLogP of 9.64, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-[3-[(1R,2R)-6-tert-butyl-2-(2,3,4-trifluorophenyl)cycloheptyl]-3-oxopropyl]piperidin-1-yl]-3-(2,3-difluoro-4-methylphenyl)propanoate is sourced from PubChem (CID 134591597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).