methyl 2-[hydroxy(1H-pyrrol-2-yl)methyl]oxirane-2-carboxylate

C9H11NO4 — CID 71477654

IUPACmethyl 2-[hydroxy(1H-pyrrol-2-yl)methyl]oxirane-2-carboxylate
SMILESCOC(=O)C1(C(O)c2ccc[nH]2)CO1
InChIInChI=1S/C9H11NO4/c1-13-8(12)9(5-14-9)7(11)6-3-2-4-10-6/h2-4,7,10-11H,5H2,1H3
InChIKeyPTDRTLGYZJMWGT-UHFFFAOYSA-N
MW197.19 g/mol
LogP-0.01
Rot. Bonds3

About methyl 2-[hydroxy(1H-pyrrol-2-yl)methyl]oxirane-2-carboxylate

methyl 2-[hydroxy(1H-pyrrol-2-yl)methyl]oxirane-2-carboxylate (PubChem CID 71477654) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is methyl 2-[hydroxy(1H-pyrrol-2-yl)methyl]oxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-[hydroxy(1H-pyrrol-2-yl)methyl]oxirane-2-carboxylate
PubChem CID71477654
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Namemethyl 2-[hydroxy(1H-pyrrol-2-yl)methyl]oxirane-2-carboxylate
SMILESCOC(=O)C1(C(O)c2ccc[nH]2)CO1
InChIInChI=1S/C9H11NO4/c1-13-8(12)9(5-14-9)7(11)6-3-2-4-10-6/h2-4,7,10-11H,5H2,1H3
InChIKeyPTDRTLGYZJMWGT-UHFFFAOYSA-N
XLogP-0.01
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 2-[hydroxy(1H-pyrrol-2-yl)methyl]oxirane-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[hydroxy(1H-pyrrol-2-yl)methyl]oxirane-2-carboxylate?
The IUPAC name of methyl 2-[hydroxy(1H-pyrrol-2-yl)methyl]oxirane-2-carboxylate (CID 71477654) is methyl 2-[hydroxy(1H-pyrrol-2-yl)methyl]oxirane-2-carboxylate.
What is the SMILES notation for methyl 2-[hydroxy(1H-pyrrol-2-yl)methyl]oxirane-2-carboxylate?
The canonical SMILES for methyl 2-[hydroxy(1H-pyrrol-2-yl)methyl]oxirane-2-carboxylate is COC(=O)C1(C(O)c2ccc[nH]2)CO1.
What is the InChIKey of methyl 2-[hydroxy(1H-pyrrol-2-yl)methyl]oxirane-2-carboxylate?
The InChIKey is PTDRTLGYZJMWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-13-8(12)9(5-14-9)7(11)6-3-2-4-10-6/h2-4,7,10-11H,5H2,1H3.
What are the key properties of methyl 2-[hydroxy(1H-pyrrol-2-yl)methyl]oxirane-2-carboxylate?
methyl 2-[hydroxy(1H-pyrrol-2-yl)methyl]oxirane-2-carboxylate has a molecular weight of 197.19 g/mol, XLogP of -0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[hydroxy(1H-pyrrol-2-yl)methyl]oxirane-2-carboxylate is sourced from PubChem (CID 71477654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).