3-[3-methoxycarbonyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]propanoic acid

C15H21NO6 — CID 71082712

IUPAC3-[3-methoxycarbonyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]propanoic acid
SMILESCOC(=O)c1c(CCC(=O)O)[nH]c(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C15H21NO6/c1-8-11(13(19)21-5)9(6-7-10(17)18)16-12(8)14(20)22-15(2,3)4/h16H,6-7H2,1-5H3,(H,17,18)
InChIKeyAKGWLEDSSIBSPH-UHFFFAOYSA-N
MW311.33 g/mol
LogP2.08
Rot. Bonds5

About 3-[3-methoxycarbonyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]propanoic acid

3-[3-methoxycarbonyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]propanoic acid (PubChem CID 71082712) has the molecular formula C15H21NO6 and a molecular weight of 311.33 g/mol. Its IUPAC name is 3-[3-methoxycarbonyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-methoxycarbonyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]propanoic acid
PubChem CID71082712
Molecular FormulaC15H21NO6
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC Name3-[3-methoxycarbonyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]propanoic acid
SMILESCOC(=O)c1c(CCC(=O)O)[nH]c(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C15H21NO6/c1-8-11(13(19)21-5)9(6-7-10(17)18)16-12(8)14(20)22-15(2,3)4/h16H,6-7H2,1-5H3,(H,17,18)
InChIKeyAKGWLEDSSIBSPH-UHFFFAOYSA-N
XLogP2.08
TPSA105.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[2-(dimethylamino)ethylamino]propyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid
CID 142762618
5-ethyl-4-methoxycarbonyl-3-methyl-1H-pyrrole-2-carboxylic acid
CID 2446824
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
2-[[2-(diethylamino)ethylamino]methyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid
CID 159375194
2-O-tert-butyl 4-O-ethyl 3-methyl-5-(6-piperidin-1-ylhexyl)-1H-pyrrole-2,4-dicarboxylate
CID 157355430
tert-butyl 4-(2,2-dimethylpropanoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 11076809
tert-butyl 5-(acetyloxymethyl)-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate
CID 10830927
2-[3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]acetic acid;ethane;ethyl formate
CID 143553288
4-O-methyl 2-O-[2-oxo-2-(prop-2-ynylamino)ethyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 34966093
tert-butyl 4-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2825670
methyl 5-(dipropylcarbamoyl)-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 36679757
2-O-tert-butyl 4-O-methyl 3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylate
CID 87678336

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxycarbonyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[3-methoxycarbonyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]propanoic acid (CID 71082712) is 3-[3-methoxycarbonyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[3-methoxycarbonyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[3-methoxycarbonyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]propanoic acid is COC(=O)c1c(CCC(=O)O)[nH]c(C(=O)OC(C)(C)C)c1C.
What is the InChIKey of 3-[3-methoxycarbonyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]propanoic acid?
The InChIKey is AKGWLEDSSIBSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO6/c1-8-11(13(19)21-5)9(6-7-10(17)18)16-12(8)14(20)22-15(2,3)4/h16H,6-7H2,1-5H3,(H,17,18).
What are the key properties of 3-[3-methoxycarbonyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]propanoic acid?
3-[3-methoxycarbonyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]propanoic acid has a molecular weight of 311.33 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxycarbonyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 71082712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).