2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrol-3-ylidene]acetic acid

C11H15NO4 — CID 121435190

IUPAC2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrol-3-ylidene]acetic acid
SMILESCC(C)(C)OC(=O)N1C=CC(=CC(=O)O)C1
InChIInChI=1S/C11H15NO4/c1-11(2,3)16-10(15)12-5-4-8(7-12)6-9(13)14/h4-6H,7H2,1-3H3,(H,13,14)
InChIKeyISWXZARCNWDSKL-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.76
Rot. Bonds1

About 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrol-3-ylidene]acetic acid

2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrol-3-ylidene]acetic acid (PubChem CID 121435190) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrol-3-ylidene]acetic acid.

Molecular Properties

Compound Name2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrol-3-ylidene]acetic acid
PubChem CID121435190
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrol-3-ylidene]acetic acid
SMILESCC(C)(C)OC(=O)N1C=CC(=CC(=O)O)C1
InChIInChI=1S/C11H15NO4/c1-11(2,3)16-10(15)12-5-4-8(7-12)6-9(13)14/h4-6H,7H2,1-3H3,(H,13,14)
InChIKeyISWXZARCNWDSKL-UHFFFAOYSA-N
XLogP1.76
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(oxomethylidene)-2H-pyrrole-1-carboxylate
CID 141100817
tert-butyl 3-methylidene-2H-azepine-1-carboxylate
CID 174174462
tert-butyl 3-methyl-2H-azete-1-carboxylate
CID 163575848
ditert-butyl 2H-pyridine-1,4-dicarboxylate
CID 150752539
tert-butyl 8H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 154352020
ditert-butyl (2S)-2-methyl-2,3-dihydropyrazine-1,4-dicarboxylate
CID 166441093
tert-butyl 2H-pyridine-1-carboxylate
CID 15730582
CID 58545566
CID 58545566
tert-butyl 5H-pyrazolo[3,4-d]azepine-6-carboxylate
CID 67391440
4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 131429193
ditert-butyl 3,6-dioxodiazinane-1,2-dicarboxylate
CID 101100447
tert-butyl 4-(4-bromophenyl)-2H-pyridine-1-carboxylate
CID 11067667

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrol-3-ylidene]acetic acid?
The IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrol-3-ylidene]acetic acid (CID 121435190) is 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrol-3-ylidene]acetic acid.
What is the SMILES notation for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrol-3-ylidene]acetic acid?
The canonical SMILES for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrol-3-ylidene]acetic acid is CC(C)(C)OC(=O)N1C=CC(=CC(=O)O)C1.
What is the InChIKey of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrol-3-ylidene]acetic acid?
The InChIKey is ISWXZARCNWDSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-11(2,3)16-10(15)12-5-4-8(7-12)6-9(13)14/h4-6H,7H2,1-3H3,(H,13,14).
What are the key properties of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrol-3-ylidene]acetic acid?
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrol-3-ylidene]acetic acid has a molecular weight of 225.24 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrol-3-ylidene]acetic acid is sourced from PubChem (CID 121435190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).