1-O-tert-butyl 3-O-methyl 2-(3-methoxy-3-oxoprop-1-en-2-yl)-4-methylpyrrole-1,3-dicarboxylate

C16H21NO6 — CID 71762424

IUPAC1-O-tert-butyl 3-O-methyl 2-(3-methoxy-3-oxoprop-1-en-2-yl)-4-methylpyrrole-1,3-dicarboxylate
SMILESC=C(C(=O)OC)c1c(C(=O)OC)c(C)cn1C(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO6/c1-9-8-17(15(20)23-16(3,4)5)12(10(2)13(18)21-6)11(9)14(19)22-7/h8H,2H2,1,3-7H3
InChIKeyYRVPLOZCFPFKSV-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.55
Rot. Bonds3

About 1-O-tert-butyl 3-O-methyl 2-(3-methoxy-3-oxoprop-1-en-2-yl)-4-methylpyrrole-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 2-(3-methoxy-3-oxoprop-1-en-2-yl)-4-methylpyrrole-1,3-dicarboxylate (PubChem CID 71762424) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 2-(3-methoxy-3-oxoprop-1-en-2-yl)-4-methylpyrrole-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 2-(3-methoxy-3-oxoprop-1-en-2-yl)-4-methylpyrrole-1,3-dicarboxylate
PubChem CID71762424
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Name1-O-tert-butyl 3-O-methyl 2-(3-methoxy-3-oxoprop-1-en-2-yl)-4-methylpyrrole-1,3-dicarboxylate
SMILESC=C(C(=O)OC)c1c(C(=O)OC)c(C)cn1C(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO6/c1-9-8-17(15(20)23-16(3,4)5)12(10(2)13(18)21-6)11(9)14(19)22-7/h8H,2H2,1,3-7H3
InChIKeyYRVPLOZCFPFKSV-UHFFFAOYSA-N
XLogP2.55
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 3-O-methyl 2-(3-methoxy-3-oxoprop-1-en-2-yl)-4-methylpyrrole-1,3-dicarboxylate with MolForge

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Related Compounds

1-O-tert-butyl 2-O-methyl 4-ethenylpyrrole-1,2-dicarboxylate
CID 139497848
1-O-tert-butyl 4-O,5-O-dimethyl imidazole-1,4,5-tricarboxylate
CID 58928819
1-O-tert-butyl 3-O-methyl 5-bromopyrrole-1,3-dicarboxylate
CID 46779120
tert-butyl 2-formyl-3,4-dimethylpyrrole-1-carboxylate
CID 86586103
1-O-tert-butyl 2-O-methyl 3-prop-2-enylpyrrole-1,2-dicarboxylate
CID 139497955
1-O-tert-butyl 5-O-methyl pyrazole-1,5-dicarboxylate
CID 141109571
tert-butyl 2-bromo-4-methylpyrrole-1-carboxylate
CID 139840271
tert-butyl 3,4-dimethylpyrazole-1-carboxylate
CID 89010836
tert-butyl 4-iodo-2-methylimidazole-1-carboxylate
CID 178024038
tert-butyl 2,4-dichloro-5-methylpyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 133054973
tert-butyl 6-fluoro-3-methylindole-1-carboxylate
CID 45103063
tert-butyl 4-(2-methoxy-2-oxoacetyl)thieno[2,3-b]pyrrole-6-carboxylate
CID 57481619

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 2-(3-methoxy-3-oxoprop-1-en-2-yl)-4-methylpyrrole-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 2-(3-methoxy-3-oxoprop-1-en-2-yl)-4-methylpyrrole-1,3-dicarboxylate (CID 71762424) is 1-O-tert-butyl 3-O-methyl 2-(3-methoxy-3-oxoprop-1-en-2-yl)-4-methylpyrrole-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 2-(3-methoxy-3-oxoprop-1-en-2-yl)-4-methylpyrrole-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 2-(3-methoxy-3-oxoprop-1-en-2-yl)-4-methylpyrrole-1,3-dicarboxylate is C=C(C(=O)OC)c1c(C(=O)OC)c(C)cn1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 2-(3-methoxy-3-oxoprop-1-en-2-yl)-4-methylpyrrole-1,3-dicarboxylate?
The InChIKey is YRVPLOZCFPFKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6/c1-9-8-17(15(20)23-16(3,4)5)12(10(2)13(18)21-6)11(9)14(19)22-7/h8H,2H2,1,3-7H3.
What are the key properties of 1-O-tert-butyl 3-O-methyl 2-(3-methoxy-3-oxoprop-1-en-2-yl)-4-methylpyrrole-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 2-(3-methoxy-3-oxoprop-1-en-2-yl)-4-methylpyrrole-1,3-dicarboxylate has a molecular weight of 323.35 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl 2-(3-methoxy-3-oxoprop-1-en-2-yl)-4-methylpyrrole-1,3-dicarboxylate is sourced from PubChem (CID 71762424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).