ethyl 1-hydroxy-2-methyl-3,4-dihydropyrrol-1-ium-2-carboxylate

C8H14NO3+ — CID 178050500

IUPACethyl 1-hydroxy-2-methyl-3,4-dihydropyrrol-1-ium-2-carboxylate
SMILESCCOC(=O)C1(C)CCC=[N+]1O
InChIInChI=1S/C8H14NO3/c1-3-12-7(10)8(2)5-4-6-9(8)11/h6,11H,3-5H2,1-2H3/q+1
InChIKeyWOFSRGUABMNUNC-UHFFFAOYSA-N
MW172.20 g/mol
LogP0.57
Rot. Bonds2

About ethyl 1-hydroxy-2-methyl-3,4-dihydropyrrol-1-ium-2-carboxylate

ethyl 1-hydroxy-2-methyl-3,4-dihydropyrrol-1-ium-2-carboxylate (PubChem CID 178050500) has the molecular formula C8H14NO3+ and a molecular weight of 172.20 g/mol. Its IUPAC name is ethyl 1-hydroxy-2-methyl-3,4-dihydropyrrol-1-ium-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-hydroxy-2-methyl-3,4-dihydropyrrol-1-ium-2-carboxylate
PubChem CID178050500
Molecular FormulaC8H14NO3+
Molecular Weight172.20 g/mol
Exact Mass172.10
IUPAC Nameethyl 1-hydroxy-2-methyl-3,4-dihydropyrrol-1-ium-2-carboxylate
SMILESCCOC(=O)C1(C)CCC=[N+]1O
InChIInChI=1S/C8H14NO3/c1-3-12-7(10)8(2)5-4-6-9(8)11/h6,11H,3-5H2,1-2H3/q+1
InChIKeyWOFSRGUABMNUNC-UHFFFAOYSA-N
XLogP0.57
TPSA49.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl 1-hydroxy-2-methyl-3,4-dihydropyrrol-1-ium-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

Related Compounds

Ethyl 2,3-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
CID 44424865
Propan-2-yl 2,4-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
CID 44444302
Ethyl 2,4-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
CID 44444343
5-ethoxycarbonyl-5-methyl-1-pyrroline N-oxide
CID 12168495
ethyl (2S,4S)-2,4-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
CID 44424863
ethyl (2S,4R)-2,4-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
CID 44424864
ethyl (2R,4R)-2-ethyl-4-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
CID 44424866
ethyl (2R,4S)-2-ethyl-4-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
CID 44424867
Ethyl 2-ethyl-3-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
CID 44424868
Propyl 2,4-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
CID 44444300
Propan-2-yl 2,3-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
CID 44444301
ethyl (2R,4S)-2,4-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
CID 44444310

Frequently Asked Questions

What is the IUPAC name of ethyl 1-hydroxy-2-methyl-3,4-dihydropyrrol-1-ium-2-carboxylate?
The IUPAC name of ethyl 1-hydroxy-2-methyl-3,4-dihydropyrrol-1-ium-2-carboxylate (CID 178050500) is ethyl 1-hydroxy-2-methyl-3,4-dihydropyrrol-1-ium-2-carboxylate.
What is the SMILES notation for ethyl 1-hydroxy-2-methyl-3,4-dihydropyrrol-1-ium-2-carboxylate?
The canonical SMILES for ethyl 1-hydroxy-2-methyl-3,4-dihydropyrrol-1-ium-2-carboxylate is CCOC(=O)C1(C)CCC=[N+]1O.
What is the InChIKey of ethyl 1-hydroxy-2-methyl-3,4-dihydropyrrol-1-ium-2-carboxylate?
The InChIKey is WOFSRGUABMNUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14NO3/c1-3-12-7(10)8(2)5-4-6-9(8)11/h6,11H,3-5H2,1-2H3/q+1.
What are the key properties of ethyl 1-hydroxy-2-methyl-3,4-dihydropyrrol-1-ium-2-carboxylate?
ethyl 1-hydroxy-2-methyl-3,4-dihydropyrrol-1-ium-2-carboxylate has a molecular weight of 172.20 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-hydroxy-2-methyl-3,4-dihydropyrrol-1-ium-2-carboxylate is sourced from PubChem (CID 178050500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).