2-hydroxypropane-1,2,3-tricarboxylic acid;[2-prop-2-ynoxy-4-(pyrrolidin-1-ylmethyl)phenyl] methanesulfonate

C21H27NO11S — CID 87947062

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;[2-prop-2-ynoxy-4-(pyrrolidin-1-ylmethyl)phenyl] methanesulfonate
SMILESC#CCOc1cc(CN2CCCC2)ccc1OS(C)(=O)=O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C15H19NO4S.C6H8O7/c1-3-10-19-15-11-13(12-16-8-4-5-9-16)6-7-14(15)20-21(2,17)18;7-3(8)1-6(13,5(11)12)2-4(9)10/h1,6-7,11H,4-5,8-10,12H2,2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyYPEXTACGTPUNHU-UHFFFAOYSA-N
MW501.51 g/mol
LogP0.38
Rot. Bonds11

About 2-hydroxypropane-1,2,3-tricarboxylic acid;[2-prop-2-ynoxy-4-(pyrrolidin-1-ylmethyl)phenyl] methanesulfonate

2-hydroxypropane-1,2,3-tricarboxylic acid;[2-prop-2-ynoxy-4-(pyrrolidin-1-ylmethyl)phenyl] methanesulfonate (PubChem CID 87947062) has the molecular formula C21H27NO11S and a molecular weight of 501.51 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;[2-prop-2-ynoxy-4-(pyrrolidin-1-ylmethyl)phenyl] methanesulfonate.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;[2-prop-2-ynoxy-4-(pyrrolidin-1-ylmethyl)phenyl] methanesulfonate
PubChem CID87947062
Molecular FormulaC21H27NO11S
Molecular Weight501.51 g/mol
Exact Mass501.13
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;[2-prop-2-ynoxy-4-(pyrrolidin-1-ylmethyl)phenyl] methanesulfonate
SMILESC#CCOc1cc(CN2CCCC2)ccc1OS(C)(=O)=O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C15H19NO4S.C6H8O7/c1-3-10-19-15-11-13(12-16-8-4-5-9-16)6-7-14(15)20-21(2,17)18;7-3(8)1-6(13,5(11)12)2-4(9)10/h1,6-7,11H,4-5,8-10,12H2,2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyYPEXTACGTPUNHU-UHFFFAOYSA-N
XLogP0.38
TPSA187.97 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-hydroxypropane-1,2,3-tricarboxylic acid;[2-[3-(4-hydroxythian-4-yl)prop-2-ynoxy]-4-(pyrrolidin-1-ylmethyl)phenyl] N-methylcarbamate
CID 70160993
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]urea
CID 86880198
N-[4-(2-fluorophenyl)-1-[(3-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171671352
2-hydroxypropane-1,2,3-tricarboxylic acid;[7-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol
CID 118747345
2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]-2,2,6,6-tetramethyl-N-(pyridin-2-ylmethyl)piperidin-4-amine
CID 171700563
7-[(3,4-dimethoxyphenyl)methyl]-2-propan-2-yl-4-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171670897
2-phenylmethoxy-5-(pyrrolidin-1-ylmethyl)benzoic acid;hydrochloride
CID 171385071
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine;oxalic acid
CID 23724207
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-4-pyridin-2-ylpiperazine
CID 10131909
6,7-dimethoxy-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 87947050
2-[[5-(pyrrolidin-1-ylmethyl)-2-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 154218742

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;[2-prop-2-ynoxy-4-(pyrrolidin-1-ylmethyl)phenyl] methanesulfonate?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;[2-prop-2-ynoxy-4-(pyrrolidin-1-ylmethyl)phenyl] methanesulfonate (CID 87947062) is 2-hydroxypropane-1,2,3-tricarboxylic acid;[2-prop-2-ynoxy-4-(pyrrolidin-1-ylmethyl)phenyl] methanesulfonate.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;[2-prop-2-ynoxy-4-(pyrrolidin-1-ylmethyl)phenyl] methanesulfonate?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;[2-prop-2-ynoxy-4-(pyrrolidin-1-ylmethyl)phenyl] methanesulfonate is C#CCOc1cc(CN2CCCC2)ccc1OS(C)(=O)=O.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;[2-prop-2-ynoxy-4-(pyrrolidin-1-ylmethyl)phenyl] methanesulfonate?
The InChIKey is YPEXTACGTPUNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S.C6H8O7/c1-3-10-19-15-11-13(12-16-8-4-5-9-16)6-7-14(15)20-21(2,17)18;7-3(8)1-6(13,5(11)12)2-4(9)10/h1,6-7,11H,4-5,8-10,12H2,2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;[2-prop-2-ynoxy-4-(pyrrolidin-1-ylmethyl)phenyl] methanesulfonate?
2-hydroxypropane-1,2,3-tricarboxylic acid;[2-prop-2-ynoxy-4-(pyrrolidin-1-ylmethyl)phenyl] methanesulfonate has a molecular weight of 501.51 g/mol, XLogP of 0.38, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;[2-prop-2-ynoxy-4-(pyrrolidin-1-ylmethyl)phenyl] methanesulfonate is sourced from PubChem (CID 87947062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).