tert-butyl (2R)-2-methyl-5-oxo-2-[(4R)-2-oxoheptan-4-yl]pyrrole-1-carboxylate

C17H27NO4 — CID 86278008

IUPACtert-butyl (2R)-2-methyl-5-oxo-2-[(4R)-2-oxoheptan-4-yl]pyrrole-1-carboxylate
SMILESCCC[C@H](CC(C)=O)[C@]1(C)C=CC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H27NO4/c1-7-8-13(11-12(2)19)17(6)10-9-14(20)18(17)15(21)22-16(3,4)5/h9-10,13H,7-8,11H2,1-6H3/t13-,17+/m1/s1
InChIKeyZTVVMZPCSPWXIK-DYVFJYSZSA-N
MW309.41 g/mol
LogP3.47
Rot. Bonds5

About tert-butyl (2R)-2-methyl-5-oxo-2-[(4R)-2-oxoheptan-4-yl]pyrrole-1-carboxylate

tert-butyl (2R)-2-methyl-5-oxo-2-[(4R)-2-oxoheptan-4-yl]pyrrole-1-carboxylate (PubChem CID 86278008) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is tert-butyl (2R)-2-methyl-5-oxo-2-[(4R)-2-oxoheptan-4-yl]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-methyl-5-oxo-2-[(4R)-2-oxoheptan-4-yl]pyrrole-1-carboxylate
PubChem CID86278008
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Nametert-butyl (2R)-2-methyl-5-oxo-2-[(4R)-2-oxoheptan-4-yl]pyrrole-1-carboxylate
SMILESCCC[C@H](CC(C)=O)[C@]1(C)C=CC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H27NO4/c1-7-8-13(11-12(2)19)17(6)10-9-14(20)18(17)15(21)22-16(3,4)5/h9-10,13H,7-8,11H2,1-6H3/t13-,17+/m1/s1
InChIKeyZTVVMZPCSPWXIK-DYVFJYSZSA-N
XLogP3.47
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2R)-2-methyl-5-oxo-2-[(4R)-2-oxoheptan-4-yl]pyrrole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-methyl-5-oxo-2-[(4R)-2-oxoheptan-4-yl]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-methyl-5-oxo-2-[(4R)-2-oxoheptan-4-yl]pyrrole-1-carboxylate (CID 86278008) is tert-butyl (2R)-2-methyl-5-oxo-2-[(4R)-2-oxoheptan-4-yl]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-methyl-5-oxo-2-[(4R)-2-oxoheptan-4-yl]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-methyl-5-oxo-2-[(4R)-2-oxoheptan-4-yl]pyrrole-1-carboxylate is CCC[C@H](CC(C)=O)[C@]1(C)C=CC(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-methyl-5-oxo-2-[(4R)-2-oxoheptan-4-yl]pyrrole-1-carboxylate?
The InChIKey is ZTVVMZPCSPWXIK-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H27NO4/c1-7-8-13(11-12(2)19)17(6)10-9-14(20)18(17)15(21)22-16(3,4)5/h9-10,13H,7-8,11H2,1-6H3/t13-,17+/m1/s1.
What are the key properties of tert-butyl (2R)-2-methyl-5-oxo-2-[(4R)-2-oxoheptan-4-yl]pyrrole-1-carboxylate?
tert-butyl (2R)-2-methyl-5-oxo-2-[(4R)-2-oxoheptan-4-yl]pyrrole-1-carboxylate has a molecular weight of 309.41 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-methyl-5-oxo-2-[(4R)-2-oxoheptan-4-yl]pyrrole-1-carboxylate is sourced from PubChem (CID 86278008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).