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Tert-butyl (5R)-5-[3-cyano-2-ethyl-4-(4-phenoxyphenyl)pyrrol-1-yl]-3,3-difluoropiperidine-1-carboxylate

C29H31F2N3O3 — CID 154584210

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl (5R)-5-[3-cyano-2-ethyl-4-(4-phenoxyphenyl)pyrrol-1-yl]-3,3-difluoropiperidine-1-carboxylate
SMILESCCc1c(C#N)c(-c2ccc(Oc3ccccc3)cc2)cn1[C@H]1CN(C(=O)OC(C)(C)C)CC(F)(F)C1
InChIInChI=1S/C29H31F2N3O3/c1-5-26-24(16-32)25(20-11-13-23(14-12-20)36-22-9-7-6-8-10-22)18-34(26)21-15-29(30,31)19-33(17-21)27(35)37-28(2,3)4/h6-14,18,21H,5,15,17,19H2,1-4H3/t21-/m1/s1
InChIKeyHILVMZXNPJGWTO-OAQYLSRUSA-N
MW507.58 g/mol
LogP7.20
Rot. Bonds5

About Tert-butyl (5R)-5-[3-cyano-2-ethyl-4-(4-phenoxyphenyl)pyrrol-1-yl]-3,3-difluoropiperidine-1-carboxylate

Tert-butyl (5R)-5-[3-cyano-2-ethyl-4-(4-phenoxyphenyl)pyrrol-1-yl]-3,3-difluoropiperidine-1-carboxylate (PubChem CID 154584210) has the molecular formula C29H31F2N3O3 and a molecular weight of 507.58 g/mol. Its IUPAC name is tert-butyl (5R)-5-[3-cyano-2-ethyl-4-(4-phenoxyphenyl)pyrrol-1-yl]-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound NameTert-butyl (5R)-5-[3-cyano-2-ethyl-4-(4-phenoxyphenyl)pyrrol-1-yl]-3,3-difluoropiperidine-1-carboxylate
PubChem CID154584210
Molecular FormulaC29H31F2N3O3
Molecular Weight507.58 g/mol
Exact Mass507.23
IUPAC Nametert-butyl (5R)-5-[3-cyano-2-ethyl-4-(4-phenoxyphenyl)pyrrol-1-yl]-3,3-difluoropiperidine-1-carboxylate
SMILESCCc1c(C#N)c(-c2ccc(Oc3ccccc3)cc2)cn1[C@H]1CN(C(=O)OC(C)(C)C)CC(F)(F)C1
InChIInChI=1S/C29H31F2N3O3/c1-5-26-24(16-32)25(20-11-13-23(14-12-20)36-22-9-7-6-8-10-22)18-34(26)21-15-29(30,31)19-33(17-21)27(35)37-28(2,3)4/h6-14,18,21H,5,15,17,19H2,1-4H3/t21-/m1/s1
InChIKeyHILVMZXNPJGWTO-OAQYLSRUSA-N
XLogP7.20
TPSA67.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.58
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl (5R)-5-[3-cyano-2-ethyl-4-(4-phenoxyphenyl)pyrrol-1-yl]-3,3-difluoropiperidine-1-carboxylate?
The IUPAC name of Tert-butyl (5R)-5-[3-cyano-2-ethyl-4-(4-phenoxyphenyl)pyrrol-1-yl]-3,3-difluoropiperidine-1-carboxylate (CID 154584210) is tert-butyl (5R)-5-[3-cyano-2-ethyl-4-(4-phenoxyphenyl)pyrrol-1-yl]-3,3-difluoropiperidine-1-carboxylate.
What is the SMILES notation for Tert-butyl (5R)-5-[3-cyano-2-ethyl-4-(4-phenoxyphenyl)pyrrol-1-yl]-3,3-difluoropiperidine-1-carboxylate?
The canonical SMILES for Tert-butyl (5R)-5-[3-cyano-2-ethyl-4-(4-phenoxyphenyl)pyrrol-1-yl]-3,3-difluoropiperidine-1-carboxylate is CCc1c(C#N)c(-c2ccc(Oc3ccccc3)cc2)cn1[C@H]1CN(C(=O)OC(C)(C)C)CC(F)(F)C1.
What is the InChIKey of Tert-butyl (5R)-5-[3-cyano-2-ethyl-4-(4-phenoxyphenyl)pyrrol-1-yl]-3,3-difluoropiperidine-1-carboxylate?
The InChIKey is HILVMZXNPJGWTO-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H31F2N3O3/c1-5-26-24(16-32)25(20-11-13-23(14-12-20)36-22-9-7-6-8-10-22)18-34(26)21-15-29(30,31)19-33(17-21)27(35)37-28(2,3)4/h6-14,18,21H,5,15,17,19H2,1-4H3/t21-/m1/s1.
What are the key properties of Tert-butyl (5R)-5-[3-cyano-2-ethyl-4-(4-phenoxyphenyl)pyrrol-1-yl]-3,3-difluoropiperidine-1-carboxylate?
Tert-butyl (5R)-5-[3-cyano-2-ethyl-4-(4-phenoxyphenyl)pyrrol-1-yl]-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 507.58 g/mol, XLogP of 7.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl (5R)-5-[3-cyano-2-ethyl-4-(4-phenoxyphenyl)pyrrol-1-yl]-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 154584210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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