4-O-ethyl 3-O-methyl 2-methyl-1-prop-2-enyl-5-propylpyrrole-3,4-dicarboxylate

C16H23NO4 — CID 56642259

IUPAC4-O-ethyl 3-O-methyl 2-methyl-1-prop-2-enyl-5-propylpyrrole-3,4-dicarboxylate
SMILESC=CCn1c(C)c(C(=O)OC)c(C(=O)OCC)c1CCC
InChIInChI=1S/C16H23NO4/c1-6-9-12-14(16(19)21-8-3)13(15(18)20-5)11(4)17(12)10-7-2/h7H,2,6,8-10H2,1,3-5H3
InChIKeyJNNPUFVRMQZENB-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.90
Rot. Bonds7

About 4-O-ethyl 3-O-methyl 2-methyl-1-prop-2-enyl-5-propylpyrrole-3,4-dicarboxylate

4-O-ethyl 3-O-methyl 2-methyl-1-prop-2-enyl-5-propylpyrrole-3,4-dicarboxylate (PubChem CID 56642259) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 4-O-ethyl 3-O-methyl 2-methyl-1-prop-2-enyl-5-propylpyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 3-O-methyl 2-methyl-1-prop-2-enyl-5-propylpyrrole-3,4-dicarboxylate
PubChem CID56642259
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name4-O-ethyl 3-O-methyl 2-methyl-1-prop-2-enyl-5-propylpyrrole-3,4-dicarboxylate
SMILESC=CCn1c(C)c(C(=O)OC)c(C(=O)OCC)c1CCC
InChIInChI=1S/C16H23NO4/c1-6-9-12-14(16(19)21-8-3)13(15(18)20-5)11(4)17(12)10-7-2/h7H,2,6,8-10H2,1,3-5H3
InChIKeyJNNPUFVRMQZENB-UHFFFAOYSA-N
XLogP2.90
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 1-ethenyl-2-ethyl-5-methylpyrrole-3,4-dicarboxylate
CID 102154787
methyl 4-(4-carbamoyl-2-ethyl-5-methyl-1-prop-2-enylpyrrol-3-yl)benzoate
CID 3678041
ethyl 4-(cyclododecylcarbamoyl)-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954273
ethyl 4-(3-methoxypropylcarbamoyl)-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954253
ethyl 4-ethyl-5-methyl-1-prop-2-enylpyrrole-2-carboxylate
CID 18785620
methyl 4-(4-carbamoyl-2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)benzoate
CID 3549539
3-O-ethyl 4-O-methyl 1-(carbamoylamino)-2-(2-ethoxy-2-oxoethyl)-5-methylpyrrole-3,4-dicarboxylate
CID 23245183
ethyl 4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954261
methyl 3-[4-carbamoyl-5-methyl-3-(4-phenylphenyl)-1-prop-2-enylpyrrol-2-yl]propanoate
CID 3853015
5-butyl-2-methyl-4-(4-methylphenyl)-1-prop-2-enylpyrrole-3-carboxamide
CID 3766755
ethyl 4-(benzylcarbamoyl)-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954276
methyl 3-[4-carbamoyl-3-(4-methoxyphenyl)-5-methyl-1-prop-2-enylpyrrol-2-yl]propanoate
CID 3741633

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 3-O-methyl 2-methyl-1-prop-2-enyl-5-propylpyrrole-3,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 3-O-methyl 2-methyl-1-prop-2-enyl-5-propylpyrrole-3,4-dicarboxylate (CID 56642259) is 4-O-ethyl 3-O-methyl 2-methyl-1-prop-2-enyl-5-propylpyrrole-3,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 3-O-methyl 2-methyl-1-prop-2-enyl-5-propylpyrrole-3,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 3-O-methyl 2-methyl-1-prop-2-enyl-5-propylpyrrole-3,4-dicarboxylate is C=CCn1c(C)c(C(=O)OC)c(C(=O)OCC)c1CCC.
What is the InChIKey of 4-O-ethyl 3-O-methyl 2-methyl-1-prop-2-enyl-5-propylpyrrole-3,4-dicarboxylate?
The InChIKey is JNNPUFVRMQZENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-6-9-12-14(16(19)21-8-3)13(15(18)20-5)11(4)17(12)10-7-2/h7H,2,6,8-10H2,1,3-5H3.
What are the key properties of 4-O-ethyl 3-O-methyl 2-methyl-1-prop-2-enyl-5-propylpyrrole-3,4-dicarboxylate?
4-O-ethyl 3-O-methyl 2-methyl-1-prop-2-enyl-5-propylpyrrole-3,4-dicarboxylate has a molecular weight of 293.36 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 3-O-methyl 2-methyl-1-prop-2-enyl-5-propylpyrrole-3,4-dicarboxylate is sourced from PubChem (CID 56642259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).