2-[3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]acetic acid;ethane;ethyl formate

C18H31NO6 — CID 143553288

IUPAC2-[3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]acetic acid;ethane;ethyl formate
SMILESCC.CCOC=O.Cc1c(CC(=O)O)[nH]c(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C13H19NO4.C3H6O2.C2H6/c1-7-8(2)11(12(17)18-13(3,4)5)14-9(7)6-10(15)16;1-2-5-3-4;1-2/h14H,6H2,1-5H3,(H,15,16);3H,2H2,1H3;1-2H3
InChIKeySASLMINVAPJGOV-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.42
Rot. Bonds5

About 2-[3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]acetic acid;ethane;ethyl formate

2-[3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]acetic acid;ethane;ethyl formate (PubChem CID 143553288) has the molecular formula C18H31NO6 and a molecular weight of 357.45 g/mol. Its IUPAC name is 2-[3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]acetic acid;ethane;ethyl formate.

Molecular Properties

Compound Name2-[3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]acetic acid;ethane;ethyl formate
PubChem CID143553288
Molecular FormulaC18H31NO6
Molecular Weight357.45 g/mol
Exact Mass357.22
IUPAC Name2-[3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]acetic acid;ethane;ethyl formate
SMILESCC.CCOC=O.Cc1c(CC(=O)O)[nH]c(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C13H19NO4.C3H6O2.C2H6/c1-7-8(2)11(12(17)18-13(3,4)5)14-9(7)6-10(15)16;1-2-5-3-4;1-2/h14H,6H2,1-5H3,(H,15,16);3H,2H2,1H3;1-2H3
InChIKeySASLMINVAPJGOV-UHFFFAOYSA-N
XLogP3.42
TPSA105.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate;ethyl formate
CID 143553257
tert-butyl 4-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2825670
2-[[2-(diethylamino)ethylamino]methyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid
CID 159375194
3-[3-methoxycarbonyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]propanoic acid
CID 71082712
4-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid
CID 91186163
4-ethyl-2-formyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid
CID 86609514
tert-butyl 4-diethoxyphosphoryl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 177083245
tert-butyl 4-(2,2-dimethylpropanoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 11076809
benzyl 3-ethyl-5-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrole-2-carboxylate
CID 14582996
tert-butyl 5-aminopyrazine-2-carboxylate;ethyl formate
CID 158116533
2-[3-[2-(dimethylamino)ethylamino]propyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid
CID 142762618
tert-butyl 4-(3-methoxy-3-oxopropyl)-5-[2-[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]ethenyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 85293939

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]acetic acid;ethane;ethyl formate?
The IUPAC name of 2-[3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]acetic acid;ethane;ethyl formate (CID 143553288) is 2-[3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]acetic acid;ethane;ethyl formate.
What is the SMILES notation for 2-[3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]acetic acid;ethane;ethyl formate?
The canonical SMILES for 2-[3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]acetic acid;ethane;ethyl formate is CC.CCOC=O.Cc1c(CC(=O)O)[nH]c(C(=O)OC(C)(C)C)c1C.
What is the InChIKey of 2-[3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]acetic acid;ethane;ethyl formate?
The InChIKey is SASLMINVAPJGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4.C3H6O2.C2H6/c1-7-8(2)11(12(17)18-13(3,4)5)14-9(7)6-10(15)16;1-2-5-3-4;1-2/h14H,6H2,1-5H3,(H,15,16);3H,2H2,1H3;1-2H3.
What are the key properties of 2-[3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]acetic acid;ethane;ethyl formate?
2-[3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]acetic acid;ethane;ethyl formate has a molecular weight of 357.45 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]acetic acid;ethane;ethyl formate is sourced from PubChem (CID 143553288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).