[1-methoxycarbonyloxy-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 3,3-dimethylbutanoate

C23H31NO6 — CID 12027129

IUPAC[1-methoxycarbonyloxy-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 3,3-dimethylbutanoate
SMILESCOC(=O)ON1C(=O)C(c2c(C)cc(C)cc2C)=C(OC(=O)CC(C)(C)C)C1(C)C
InChIInChI=1S/C23H31NO6/c1-13-10-14(2)17(15(3)11-13)18-19(29-16(25)12-22(4,5)6)23(7,8)24(20(18)26)30-21(27)28-9/h10-11H,12H2,1-9H3
InChIKeyOKRZZNJADAOETK-UHFFFAOYSA-N
MW417.50 g/mol
LogP4.62
Rot. Bonds4

About [1-methoxycarbonyloxy-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 3,3-dimethylbutanoate

[1-methoxycarbonyloxy-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 3,3-dimethylbutanoate (PubChem CID 12027129) has the molecular formula C23H31NO6 and a molecular weight of 417.50 g/mol. Its IUPAC name is [1-methoxycarbonyloxy-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[1-methoxycarbonyloxy-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 3,3-dimethylbutanoate
PubChem CID12027129
Molecular FormulaC23H31NO6
Molecular Weight417.50 g/mol
Exact Mass417.22
IUPAC Name[1-methoxycarbonyloxy-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 3,3-dimethylbutanoate
SMILESCOC(=O)ON1C(=O)C(c2c(C)cc(C)cc2C)=C(OC(=O)CC(C)(C)C)C1(C)C
InChIInChI=1S/C23H31NO6/c1-13-10-14(2)17(15(3)11-13)18-19(29-16(25)12-22(4,5)6)23(7,8)24(20(18)26)30-21(27)28-9/h10-11H,12H2,1-9H3
InChIKeyOKRZZNJADAOETK-UHFFFAOYSA-N
XLogP4.62
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-methoxycarbonyloxy-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 3,3-dimethylbutanoate?
The IUPAC name of [1-methoxycarbonyloxy-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 3,3-dimethylbutanoate (CID 12027129) is [1-methoxycarbonyloxy-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 3,3-dimethylbutanoate.
What is the SMILES notation for [1-methoxycarbonyloxy-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 3,3-dimethylbutanoate?
The canonical SMILES for [1-methoxycarbonyloxy-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 3,3-dimethylbutanoate is COC(=O)ON1C(=O)C(c2c(C)cc(C)cc2C)=C(OC(=O)CC(C)(C)C)C1(C)C.
What is the InChIKey of [1-methoxycarbonyloxy-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 3,3-dimethylbutanoate?
The InChIKey is OKRZZNJADAOETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO6/c1-13-10-14(2)17(15(3)11-13)18-19(29-16(25)12-22(4,5)6)23(7,8)24(20(18)26)30-21(27)28-9/h10-11H,12H2,1-9H3.
What are the key properties of [1-methoxycarbonyloxy-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 3,3-dimethylbutanoate?
[1-methoxycarbonyloxy-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 3,3-dimethylbutanoate has a molecular weight of 417.50 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methoxycarbonyloxy-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 3,3-dimethylbutanoate is sourced from PubChem (CID 12027129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).