2-[[(3S)-1-methyl-1-oct-2-ynylpyrrolidin-1-ium-3-yl]methoxy]-2-oxo-1,1-diphenylethanolate

C28H35NO3 — CID 11339490

IUPAC2-[[(3S)-1-methyl-1-oct-2-ynylpyrrolidin-1-ium-3-yl]methoxy]-2-oxo-1,1-diphenylethanolate
SMILESCCCCCC#CC[N+]1(C)CC[C@H](COC(=O)C([O-])(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C28H35NO3/c1-3-4-5-6-7-14-20-29(2)21-19-24(22-29)23-32-27(30)28(31,25-15-10-8-11-16-25)26-17-12-9-13-18-26/h8-13,15-18,24H,3-6,19-23H2,1-2H3/t24-,29?/m0/s1
InChIKeyVSMFMLSJOJCTSB-CTLOQAHHSA-N
MW433.59 g/mol
LogP3.88
Rot. Bonds9

About 2-[[(3S)-1-methyl-1-oct-2-ynylpyrrolidin-1-ium-3-yl]methoxy]-2-oxo-1,1-diphenylethanolate

2-[[(3S)-1-methyl-1-oct-2-ynylpyrrolidin-1-ium-3-yl]methoxy]-2-oxo-1,1-diphenylethanolate (PubChem CID 11339490) has the molecular formula C28H35NO3 and a molecular weight of 433.59 g/mol. Its IUPAC name is 2-[[(3S)-1-methyl-1-oct-2-ynylpyrrolidin-1-ium-3-yl]methoxy]-2-oxo-1,1-diphenylethanolate.

Molecular Properties

Compound Name2-[[(3S)-1-methyl-1-oct-2-ynylpyrrolidin-1-ium-3-yl]methoxy]-2-oxo-1,1-diphenylethanolate
PubChem CID11339490
Molecular FormulaC28H35NO3
Molecular Weight433.59 g/mol
Exact Mass433.26
IUPAC Name2-[[(3S)-1-methyl-1-oct-2-ynylpyrrolidin-1-ium-3-yl]methoxy]-2-oxo-1,1-diphenylethanolate
SMILESCCCCCC#CC[N+]1(C)CC[C@H](COC(=O)C([O-])(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C28H35NO3/c1-3-4-5-6-7-14-20-29(2)21-19-24(22-29)23-32-27(30)28(31,25-15-10-8-11-16-25)26-17-12-9-13-18-26/h8-13,15-18,24H,3-6,19-23H2,1-2H3/t24-,29?/m0/s1
InChIKeyVSMFMLSJOJCTSB-CTLOQAHHSA-N
XLogP3.88
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.59
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-methyl-1-oct-2-ynylpyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate
CID 67196644
2-[[(2S)-1-methyl-1-prop-2-ynylpyrrolidin-1-ium-2-yl]methoxy]-2-oxo-1,1-diphenylethanolate
CID 11199289
(1,1-dimethylpiperidin-1-ium-3-yl)methyl 2-hydroxy-2,2-diphenylacetate
CID 134089984
2-oxo-2-[(1-pent-4-ynyl-1-azoniabicyclo[2.2.2]octan-3-yl)oxy]-1,1-diphenylethanolate
CID 11223405
[(1R,3S)-1-(2-hexoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 11706365
2-hept-1-ynyl-2-phenylpropanedioic acid
CID 166475605
[1-methyl-1-(2-octoxy-2-oxoethyl)pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 11570314
[(1S,3S)-1-(2-hexoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 11584514
tridec-2-ynyl 2-methylbenzoate
CID 530659
[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl (2S)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 76956725
methyl (2R,3R)-2,3-dihydroxy-2-phenyldec-4-ynoate
CID 53387488
[(1S,3R)-1-ethyl-1-methylpiperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 76971740

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1-methyl-1-oct-2-ynylpyrrolidin-1-ium-3-yl]methoxy]-2-oxo-1,1-diphenylethanolate?
The IUPAC name of 2-[[(3S)-1-methyl-1-oct-2-ynylpyrrolidin-1-ium-3-yl]methoxy]-2-oxo-1,1-diphenylethanolate (CID 11339490) is 2-[[(3S)-1-methyl-1-oct-2-ynylpyrrolidin-1-ium-3-yl]methoxy]-2-oxo-1,1-diphenylethanolate.
What is the SMILES notation for 2-[[(3S)-1-methyl-1-oct-2-ynylpyrrolidin-1-ium-3-yl]methoxy]-2-oxo-1,1-diphenylethanolate?
The canonical SMILES for 2-[[(3S)-1-methyl-1-oct-2-ynylpyrrolidin-1-ium-3-yl]methoxy]-2-oxo-1,1-diphenylethanolate is CCCCCC#CC[N+]1(C)CC[C@H](COC(=O)C([O-])(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of 2-[[(3S)-1-methyl-1-oct-2-ynylpyrrolidin-1-ium-3-yl]methoxy]-2-oxo-1,1-diphenylethanolate?
The InChIKey is VSMFMLSJOJCTSB-CTLOQAHHSA-N. The full InChI is InChI=1S/C28H35NO3/c1-3-4-5-6-7-14-20-29(2)21-19-24(22-29)23-32-27(30)28(31,25-15-10-8-11-16-25)26-17-12-9-13-18-26/h8-13,15-18,24H,3-6,19-23H2,1-2H3/t24-,29?/m0/s1.
What are the key properties of 2-[[(3S)-1-methyl-1-oct-2-ynylpyrrolidin-1-ium-3-yl]methoxy]-2-oxo-1,1-diphenylethanolate?
2-[[(3S)-1-methyl-1-oct-2-ynylpyrrolidin-1-ium-3-yl]methoxy]-2-oxo-1,1-diphenylethanolate has a molecular weight of 433.59 g/mol, XLogP of 3.88, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1-methyl-1-oct-2-ynylpyrrolidin-1-ium-3-yl]methoxy]-2-oxo-1,1-diphenylethanolate is sourced from PubChem (CID 11339490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).