tert-butyl 3-[3-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenoxy]pyrrole-1-carboxylate

C29H33N3O4 — CID 10228073

IUPACtert-butyl 3-[3-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenoxy]pyrrole-1-carboxylate
SMILESCC(C)CC(C(=O)NCC#N)c1cccc(-c2cccc(Oc3ccn(C(=O)OC(C)(C)C)c3)c2)c1
InChIInChI=1S/C29H33N3O4/c1-20(2)16-26(27(33)31-14-13-30)23-10-6-8-21(17-23)22-9-7-11-24(18-22)35-25-12-15-32(19-25)28(34)36-29(3,4)5/h6-12,15,17-20,26H,14,16H2,1-5H3,(H,31,33)
InChIKeyHTVNVRKBRWWIDK-UHFFFAOYSA-N
MW487.60 g/mol
LogP6.50
Rot. Bonds8

About tert-butyl 3-[3-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenoxy]pyrrole-1-carboxylate

tert-butyl 3-[3-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenoxy]pyrrole-1-carboxylate (PubChem CID 10228073) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is tert-butyl 3-[3-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenoxy]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenoxy]pyrrole-1-carboxylate
PubChem CID10228073
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC Nametert-butyl 3-[3-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenoxy]pyrrole-1-carboxylate
SMILESCC(C)CC(C(=O)NCC#N)c1cccc(-c2cccc(Oc3ccn(C(=O)OC(C)(C)C)c3)c2)c1
InChIInChI=1S/C29H33N3O4/c1-20(2)16-26(27(33)31-14-13-30)23-10-6-8-21(17-23)22-9-7-11-24(18-22)35-25-12-15-32(19-25)28(34)36-29(3,4)5/h6-12,15,17-20,26H,14,16H2,1-5H3,(H,31,33)
InChIKeyHTVNVRKBRWWIDK-UHFFFAOYSA-N
XLogP6.50
TPSA93.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenoxy]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenoxy]pyrrole-1-carboxylate (CID 10228073) is tert-butyl 3-[3-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenoxy]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenoxy]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenoxy]pyrrole-1-carboxylate is CC(C)CC(C(=O)NCC#N)c1cccc(-c2cccc(Oc3ccn(C(=O)OC(C)(C)C)c3)c2)c1.
What is the InChIKey of tert-butyl 3-[3-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenoxy]pyrrole-1-carboxylate?
The InChIKey is HTVNVRKBRWWIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-20(2)16-26(27(33)31-14-13-30)23-10-6-8-21(17-23)22-9-7-11-24(18-22)35-25-12-15-32(19-25)28(34)36-29(3,4)5/h6-12,15,17-20,26H,14,16H2,1-5H3,(H,31,33).
What are the key properties of tert-butyl 3-[3-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenoxy]pyrrole-1-carboxylate?
tert-butyl 3-[3-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenoxy]pyrrole-1-carboxylate has a molecular weight of 487.60 g/mol, XLogP of 6.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenoxy]pyrrole-1-carboxylate is sourced from PubChem (CID 10228073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).