tert-butyl 2-hydroxy-5-oxo-2H-pyrrole-1-carboxylate

C9H13NO4 — CID 25258316

IUPACtert-butyl 2-hydroxy-5-oxo-2H-pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C=CC1O
InChIInChI=1S/C9H13NO4/c1-9(2,3)14-8(13)10-6(11)4-5-7(10)12/h4-6,11H,1-3H3
InChIKeyZWLKWISWXLHFDJ-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.64
Rot. Bonds

About tert-butyl 2-hydroxy-5-oxo-2H-pyrrole-1-carboxylate

tert-butyl 2-hydroxy-5-oxo-2H-pyrrole-1-carboxylate (PubChem CID 25258316) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is tert-butyl 2-hydroxy-5-oxo-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-hydroxy-5-oxo-2H-pyrrole-1-carboxylate
PubChem CID25258316
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Nametert-butyl 2-hydroxy-5-oxo-2H-pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C=CC1O
InChIInChI=1S/C9H13NO4/c1-9(2,3)14-8(13)10-6(11)4-5-7(10)12/h4-6,11H,1-3H3
InChIKeyZWLKWISWXLHFDJ-UHFFFAOYSA-N
XLogP0.64
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-hydroxy-5-oxo-2H-pyrrole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E)-4-(((tert-butoxy)carbonyl)(methyl)amino)but-2-enoic acid
CID 58758694
tert-butyl 2-methoxy-5-oxo-2H-pyrrole-1-carboxylate
CID 25258317
tert-butyl 2-hydroxy-3-methyl-5-oxo-2H-pyrrole-1-carboxylate
CID 129986891
Tert-butyl 2-hydroxy-2,5-dihydropyrrole-1-carboxylate
CID 68465202
4-[Methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid
CID 72414781
(E)-4-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid
CID 89382110
tert-butyl 2-hydroxy-4-methyl-5-oxo-2H-pyrrole-1-carboxylate
CID 101964711
tert-butyl 3-[(2-hydroxy-5-oxo-2H-pyrrol-1-yl)methyl]azetidine-1-carboxylate
CID 123372344
4-[2-Methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid
CID 123622499
methyl 2-hydroxy-5-oxo-2H-pyrrole-1-carboxylate
CID 123978690
(Z)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid
CID 126614840
tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-(2-hydroxyethyl)carbamate
CID 134555761

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-hydroxy-5-oxo-2H-pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-hydroxy-5-oxo-2H-pyrrole-1-carboxylate (CID 25258316) is tert-butyl 2-hydroxy-5-oxo-2H-pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-hydroxy-5-oxo-2H-pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-hydroxy-5-oxo-2H-pyrrole-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)C=CC1O.
What is the InChIKey of tert-butyl 2-hydroxy-5-oxo-2H-pyrrole-1-carboxylate?
The InChIKey is ZWLKWISWXLHFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-9(2,3)14-8(13)10-6(11)4-5-7(10)12/h4-6,11H,1-3H3.
What are the key properties of tert-butyl 2-hydroxy-5-oxo-2H-pyrrole-1-carboxylate?
tert-butyl 2-hydroxy-5-oxo-2H-pyrrole-1-carboxylate has a molecular weight of 199.21 g/mol, XLogP of 0.64, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-hydroxy-5-oxo-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 25258316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).