tert-butyl (4S)-2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]-1,4-dimethylpyrrolidin-1-ium-1-carboxylate

C18H29N2O4+ — CID 178103006

IUPACtert-butyl (4S)-2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]-1,4-dimethylpyrrolidin-1-ium-1-carboxylate
SMILESCOc1ccncc1C(O)C1C[C@H](C)C[N+]1(C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H29N2O4/c1-12-9-14(16(21)13-10-19-8-7-15(13)23-6)20(5,11-12)17(22)24-18(2,3)4/h7-8,10,12,14,16,21H,9,11H2,1-6H3/q+1/t12-,14?,16?,20?/m0/s1
InChIKeyQGBOSEWJGMDCTB-RGUPYVNJSA-N
MW337.44 g/mol
LogP2.91
Rot. Bonds3

About tert-butyl (4S)-2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]-1,4-dimethylpyrrolidin-1-ium-1-carboxylate

tert-butyl (4S)-2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]-1,4-dimethylpyrrolidin-1-ium-1-carboxylate (PubChem CID 178103006) has the molecular formula C18H29N2O4+ and a molecular weight of 337.44 g/mol. Its IUPAC name is tert-butyl (4S)-2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]-1,4-dimethylpyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]-1,4-dimethylpyrrolidin-1-ium-1-carboxylate
PubChem CID178103006
Molecular FormulaC18H29N2O4+
Molecular Weight337.44 g/mol
Exact Mass337.21
IUPAC Nametert-butyl (4S)-2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]-1,4-dimethylpyrrolidin-1-ium-1-carboxylate
SMILESCOc1ccncc1C(O)C1C[C@H](C)C[N+]1(C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H29N2O4/c1-12-9-14(16(21)13-10-19-8-7-15(13)23-6)20(5,11-12)17(22)24-18(2,3)4/h7-8,10,12,14,16,21H,9,11H2,1-6H3/q+1/t12-,14?,16?,20?/m0/s1
InChIKeyQGBOSEWJGMDCTB-RGUPYVNJSA-N
XLogP2.91
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(4-methoxy-3-pyridinyl)-(2-methylcyclopropyl)methanol
CID 130565651
(4-methoxy-3-pyridinyl)-[(2R,4R)-4-methylpyrrolidin-2-yl]methanol;hydrochloride
CID 178103010
tert-butyl (2R)-2-[(1S)-1-(4-methoxy-3-pyridinyl)ethyl]azepane-1-carboxylate
CID 178103353
1-[(2R,4R)-2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]-4-methylpyrrolidin-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethanone
CID 178103082
1-(4-methoxy-3-pyridinyl)propane-1,2-diol
CID 130565658
ethyl 2,3-dihydroxy-3-(4-methoxy-3-pyridinyl)propanoate
CID 171865897
tert-butyl N-(4-methoxypyridine-3-carbonyl)carbamate
CID 155774608
2-(4-methoxy-3-pyridinyl)propan-2-ol
CID 115009163
tert-butyl (1S,5R)-3-(3-methoxy-4-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 162443734
3-chloro-1-(4-methoxy-3-pyridinyl)propane-1,2-diol
CID 171861827
2-(3,4-dimethylphenyl)-1-[2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]pyrrolidin-1-yl]ethanone
CID 178102995
2-(4-methoxy-3-pyridinyl)-2-methylpropanoic acid
CID 115009175

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]-1,4-dimethylpyrrolidin-1-ium-1-carboxylate?
The IUPAC name of tert-butyl (4S)-2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]-1,4-dimethylpyrrolidin-1-ium-1-carboxylate (CID 178103006) is tert-butyl (4S)-2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]-1,4-dimethylpyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]-1,4-dimethylpyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]-1,4-dimethylpyrrolidin-1-ium-1-carboxylate is COc1ccncc1C(O)C1C[C@H](C)C[N+]1(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]-1,4-dimethylpyrrolidin-1-ium-1-carboxylate?
The InChIKey is QGBOSEWJGMDCTB-RGUPYVNJSA-N. The full InChI is InChI=1S/C18H29N2O4/c1-12-9-14(16(21)13-10-19-8-7-15(13)23-6)20(5,11-12)17(22)24-18(2,3)4/h7-8,10,12,14,16,21H,9,11H2,1-6H3/q+1/t12-,14?,16?,20?/m0/s1.
What are the key properties of tert-butyl (4S)-2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]-1,4-dimethylpyrrolidin-1-ium-1-carboxylate?
tert-butyl (4S)-2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]-1,4-dimethylpyrrolidin-1-ium-1-carboxylate has a molecular weight of 337.44 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]-1,4-dimethylpyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 178103006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).