tert-butyl 3-(2,3-dimethylbenzoyl)pyrrole-1-carboxylate

C18H21NO3 — CID 177195726

IUPACtert-butyl 3-(2,3-dimethylbenzoyl)pyrrole-1-carboxylate
SMILESCc1cccc(C(=O)c2ccn(C(=O)OC(C)(C)C)c2)c1C
InChIInChI=1S/C18H21NO3/c1-12-7-6-8-15(13(12)2)16(20)14-9-10-19(11-14)17(21)22-18(3,4)5/h6-11H,1-5H3
InChIKeyRDMJKLVIUQWGPI-UHFFFAOYSA-N
MW299.37 g/mol
LogP4.12
Rot. Bonds2

About tert-butyl 3-(2,3-dimethylbenzoyl)pyrrole-1-carboxylate

tert-butyl 3-(2,3-dimethylbenzoyl)pyrrole-1-carboxylate (PubChem CID 177195726) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is tert-butyl 3-(2,3-dimethylbenzoyl)pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2,3-dimethylbenzoyl)pyrrole-1-carboxylate
PubChem CID177195726
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Nametert-butyl 3-(2,3-dimethylbenzoyl)pyrrole-1-carboxylate
SMILESCc1cccc(C(=O)c2ccn(C(=O)OC(C)(C)C)c2)c1C
InChIInChI=1S/C18H21NO3/c1-12-7-6-8-15(13(12)2)16(20)14-9-10-19(11-14)17(21)22-18(3,4)5/h6-11H,1-5H3
InChIKeyRDMJKLVIUQWGPI-UHFFFAOYSA-N
XLogP4.12
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,3-dimethylbenzoyl)benzoic acid
CID 175457920
tert-butyl 3-(hydroxymethyl)pyrrole-1-carboxylate
CID 10821751
[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-3-yl]boronic acid
CID 18450544
(3-bromo-4-methylphenyl)-(2,3-dimethylphenyl)methanone
CID 112694096
(4-bromo-3,5-dimethylphenyl)-(2,3-dimethylphenyl)methanone
CID 114329761
(2,3-dimethylphenyl)-(5-methylfuran-3-yl)methanone
CID 114970147
acetaldehyde;tert-butyl 3-methanidylpyrrole-1-carboxylate;yttrium
CID 58101913
ethane;N,2,3-trimethylbenzamide
CID 178108869
tert-butyl 3-bromo-4-methylpyrrole-1-carboxylate
CID 122370031
[3-(2,3-dimethylbenzoyl)phenyl] acetate
CID 24722984
tert-butyl 3-(methanesulfonamido)pyrrole-1-carboxylate
CID 175545079
tert-butyl 3-thiophen-3-ylpyrrole-1-carboxylate
CID 59745641

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,3-dimethylbenzoyl)pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-(2,3-dimethylbenzoyl)pyrrole-1-carboxylate (CID 177195726) is tert-butyl 3-(2,3-dimethylbenzoyl)pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2,3-dimethylbenzoyl)pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2,3-dimethylbenzoyl)pyrrole-1-carboxylate is Cc1cccc(C(=O)c2ccn(C(=O)OC(C)(C)C)c2)c1C.
What is the InChIKey of tert-butyl 3-(2,3-dimethylbenzoyl)pyrrole-1-carboxylate?
The InChIKey is RDMJKLVIUQWGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-12-7-6-8-15(13(12)2)16(20)14-9-10-19(11-14)17(21)22-18(3,4)5/h6-11H,1-5H3.
What are the key properties of tert-butyl 3-(2,3-dimethylbenzoyl)pyrrole-1-carboxylate?
tert-butyl 3-(2,3-dimethylbenzoyl)pyrrole-1-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,3-dimethylbenzoyl)pyrrole-1-carboxylate is sourced from PubChem (CID 177195726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).