tert-butyl 1-hydroxy-2-methyl-3,4-dihydropyrrol-1-ium-2-carboxylate

C10H18NO3+ — CID 6395410

IUPACtert-butyl 1-hydroxy-2-methyl-3,4-dihydropyrrol-1-ium-2-carboxylate
SMILESCC(C)(C)OC(=O)C1(C)CCC=[N+]1O
InChIInChI=1S/C10H18NO3/c1-9(2,3)14-8(12)10(4)6-5-7-11(10)13/h7,13H,5-6H2,1-4H3/q+1
InChIKeyCOKOKVAKWLMYGD-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.35
Rot. Bonds1

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

tert-butyl 1-hydroxy-2-methyl-3,4-dihydropyrrol-1-ium-2-carboxylate (PubChem CID 6395410) has the molecular formula C10H18NO3+ and a molecular weight of 200.26 g/mol. Its IUPAC name is tert-butyl 1-hydroxy-2-methyl-3,4-dihydropyrrol-1-ium-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-hydroxy-2-methyl-3,4-dihydropyrrol-1-ium-2-carboxylate
PubChem CID6395410
Molecular FormulaC10H18NO3+
Molecular Weight200.26 g/mol
Exact Mass200.13
IUPAC Nametert-butyl 1-hydroxy-2-methyl-3,4-dihydropyrrol-1-ium-2-carboxylate
SMILESCC(C)(C)OC(=O)C1(C)CCC=[N+]1O
InChIInChI=1S/C10H18NO3/c1-9(2,3)14-8(12)10(4)6-5-7-11(10)13/h7,13H,5-6H2,1-4H3/q+1
InChIKeyCOKOKVAKWLMYGD-UHFFFAOYSA-N
XLogP1.35
TPSA49.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.35
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'}

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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,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 tert-butyl 1-hydroxy-2-methyl-3,4-dihydropyrrol-1-ium-2-carboxylate?
The IUPAC name of tert-butyl 1-hydroxy-2-methyl-3,4-dihydropyrrol-1-ium-2-carboxylate (CID 6395410) is tert-butyl 1-hydroxy-2-methyl-3,4-dihydropyrrol-1-ium-2-carboxylate.
What is the SMILES notation for tert-butyl 1-hydroxy-2-methyl-3,4-dihydropyrrol-1-ium-2-carboxylate?
The canonical SMILES for tert-butyl 1-hydroxy-2-methyl-3,4-dihydropyrrol-1-ium-2-carboxylate is CC(C)(C)OC(=O)C1(C)CCC=[N+]1O.
What is the InChIKey of tert-butyl 1-hydroxy-2-methyl-3,4-dihydropyrrol-1-ium-2-carboxylate?
The InChIKey is COKOKVAKWLMYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18NO3/c1-9(2,3)14-8(12)10(4)6-5-7-11(10)13/h7,13H,5-6H2,1-4H3/q+1.
What are the key properties of tert-butyl 1-hydroxy-2-methyl-3,4-dihydropyrrol-1-ium-2-carboxylate?
tert-butyl 1-hydroxy-2-methyl-3,4-dihydropyrrol-1-ium-2-carboxylate has a molecular weight of 200.26 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-hydroxy-2-methyl-3,4-dihydropyrrol-1-ium-2-carboxylate is sourced from PubChem (CID 6395410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).