tert-butyl (3R)-3-[3-cyano-2-ethyl-4-(4-phenoxyphenyl)pyrrol-1-yl]piperidine-1-carboxylate

C29H33N3O3 — CID 154584206

IUPACtert-butyl (3R)-3-[3-cyano-2-ethyl-4-(4-phenoxyphenyl)pyrrol-1-yl]piperidine-1-carboxylate
SMILESCCc1c(C#N)c(-c2ccc(Oc3ccccc3)cc2)cn1[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C29H33N3O3/c1-5-27-25(18-30)26(21-13-15-24(16-14-21)34-23-11-7-6-8-12-23)20-32(27)22-10-9-17-31(19-22)28(33)35-29(2,3)4/h6-8,11-16,20,22H,5,9-10,17,19H2,1-4H3/t22-/m1/s1
InChIKeyZWBOKOGGCGGYCP-JOCHJYFZSA-N
MW471.60 g/mol
LogP6.95
Rot. Bonds5

About tert-butyl (3R)-3-[3-cyano-2-ethyl-4-(4-phenoxyphenyl)pyrrol-1-yl]piperidine-1-carboxylate

tert-butyl (3R)-3-[3-cyano-2-ethyl-4-(4-phenoxyphenyl)pyrrol-1-yl]piperidine-1-carboxylate (PubChem CID 154584206) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is tert-butyl (3R)-3-[3-cyano-2-ethyl-4-(4-phenoxyphenyl)pyrrol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[3-cyano-2-ethyl-4-(4-phenoxyphenyl)pyrrol-1-yl]piperidine-1-carboxylate
PubChem CID154584206
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Nametert-butyl (3R)-3-[3-cyano-2-ethyl-4-(4-phenoxyphenyl)pyrrol-1-yl]piperidine-1-carboxylate
SMILESCCc1c(C#N)c(-c2ccc(Oc3ccccc3)cc2)cn1[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C29H33N3O3/c1-5-27-25(18-30)26(21-13-15-24(16-14-21)34-23-11-7-6-8-12-23)20-32(27)22-10-9-17-31(19-22)28(33)35-29(2,3)4/h6-8,11-16,20,22H,5,9-10,17,19H2,1-4H3/t22-/m1/s1
InChIKeyZWBOKOGGCGGYCP-JOCHJYFZSA-N
XLogP6.95
TPSA67.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[3-cyano-2-ethyl-4-(4-phenoxyphenyl)pyrrol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[3-cyano-2-ethyl-4-(4-phenoxyphenyl)pyrrol-1-yl]piperidine-1-carboxylate (CID 154584206) is tert-butyl (3R)-3-[3-cyano-2-ethyl-4-(4-phenoxyphenyl)pyrrol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[3-cyano-2-ethyl-4-(4-phenoxyphenyl)pyrrol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[3-cyano-2-ethyl-4-(4-phenoxyphenyl)pyrrol-1-yl]piperidine-1-carboxylate is CCc1c(C#N)c(-c2ccc(Oc3ccccc3)cc2)cn1[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[3-cyano-2-ethyl-4-(4-phenoxyphenyl)pyrrol-1-yl]piperidine-1-carboxylate?
The InChIKey is ZWBOKOGGCGGYCP-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-5-27-25(18-30)26(21-13-15-24(16-14-21)34-23-11-7-6-8-12-23)20-32(27)22-10-9-17-31(19-22)28(33)35-29(2,3)4/h6-8,11-16,20,22H,5,9-10,17,19H2,1-4H3/t22-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[3-cyano-2-ethyl-4-(4-phenoxyphenyl)pyrrol-1-yl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[3-cyano-2-ethyl-4-(4-phenoxyphenyl)pyrrol-1-yl]piperidine-1-carboxylate has a molecular weight of 471.60 g/mol, XLogP of 6.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[3-cyano-2-ethyl-4-(4-phenoxyphenyl)pyrrol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 154584206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).