ethyl (2S,4S)-2,4-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate

C9H15NO3 — CID 44424863

IUPACethyl (2S,4S)-2,4-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
SMILESCCOC(=O)[C@@]1(C[C@@H](C=[N+]1[O-])C)C
InChIInChI=1S/C9H15NO3/c1-4-13-8(11)9(3)5-7(2)6-10(9)12/h6-7H,4-5H2,1-3H3/t7-,9-/m0/s1
InChIKeyUNEXDAIMKPVMLS-CBAPKCEASA-N
MW185.22 g/mol
LogP0.40
Rot. Bonds3

About ethyl (2S,4S)-2,4-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate

ethyl (2S,4S)-2,4-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate (PubChem CID 44424863) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is ethyl (2S,4S)-2,4-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4S)-2,4-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
PubChem CID44424863
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nameethyl (2S,4S)-2,4-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
SMILESCCOC(=O)[C@@]1(C[C@@H](C=[N+]1[O-])C)C
InChIInChI=1S/C9H15NO3/c1-4-13-8(11)9(3)5-7(2)6-10(9)12/h6-7H,4-5H2,1-3H3/t7-,9-/m0/s1
InChIKeyUNEXDAIMKPVMLS-CBAPKCEASA-N
XLogP0.40
TPSA55.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity249

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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,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
Ethyl 2-butyl-4-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
CID 44444288
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 (2S,4S)-2,4-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate?
The IUPAC name of ethyl (2S,4S)-2,4-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate (CID 44424863) is ethyl (2S,4S)-2,4-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate.
What is the SMILES notation for ethyl (2S,4S)-2,4-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate?
The canonical SMILES for ethyl (2S,4S)-2,4-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate is CCOC(=O)[C@@]1(C[C@@H](C=[N+]1[O-])C)C.
What is the InChIKey of ethyl (2S,4S)-2,4-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate?
The InChIKey is UNEXDAIMKPVMLS-CBAPKCEASA-N. The full InChI is InChI=1S/C9H15NO3/c1-4-13-8(11)9(3)5-7(2)6-10(9)12/h6-7H,4-5H2,1-3H3/t7-,9-/m0/s1.
What are the key properties of ethyl (2S,4S)-2,4-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate?
ethyl (2S,4S)-2,4-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate has a molecular weight of 185.22 g/mol, XLogP of 0.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4S)-2,4-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate is sourced from PubChem (CID 44424863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).