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

C22H28N2O10 — CID 18403775

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;[2-prop-2-ynoxy-4-(pyrrolidin-1-ylmethyl)phenyl] N-methylcarbamate
SMILESC#CCOc1cc(CN2CCCC2)ccc1OC(=O)NC.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C16H20N2O3.C6H8O7/c1-3-10-20-15-11-13(12-18-8-4-5-9-18)6-7-14(15)21-16(19)17-2;7-3(8)1-6(13,5(11)12)2-4(9)10/h1,6-7,11H,4-5,8-10,12H2,2H3,(H,17,19);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyPSFWEMPXHSJFLM-UHFFFAOYSA-N
MW480.47 g/mol
LogP0.76
Rot. Bonds10

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

2-hydroxypropane-1,2,3-tricarboxylic acid;[2-prop-2-ynoxy-4-(pyrrolidin-1-ylmethyl)phenyl] N-methylcarbamate (PubChem CID 18403775) has the molecular formula C22H28N2O10 and a molecular weight of 480.47 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;[2-prop-2-ynoxy-4-(pyrrolidin-1-ylmethyl)phenyl] N-methylcarbamate.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;[2-prop-2-ynoxy-4-(pyrrolidin-1-ylmethyl)phenyl] N-methylcarbamate
PubChem CID18403775
Molecular FormulaC22H28N2O10
Molecular Weight480.47 g/mol
Exact Mass480.17
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;[2-prop-2-ynoxy-4-(pyrrolidin-1-ylmethyl)phenyl] N-methylcarbamate
SMILESC#CCOc1cc(CN2CCCC2)ccc1OC(=O)NC.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C16H20N2O3.C6H8O7/c1-3-10-20-15-11-13(12-18-8-4-5-9-18)6-7-14(15)21-16(19)17-2;7-3(8)1-6(13,5(11)12)2-4(9)10/h1,6-7,11H,4-5,8-10,12H2,2H3,(H,17,19);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyPSFWEMPXHSJFLM-UHFFFAOYSA-N
XLogP0.76
TPSA182.93 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.47
LogP ≤ 50.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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] N-methylcarbamate?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;[2-prop-2-ynoxy-4-(pyrrolidin-1-ylmethyl)phenyl] N-methylcarbamate (CID 18403775) is 2-hydroxypropane-1,2,3-tricarboxylic acid;[2-prop-2-ynoxy-4-(pyrrolidin-1-ylmethyl)phenyl] N-methylcarbamate.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;[2-prop-2-ynoxy-4-(pyrrolidin-1-ylmethyl)phenyl] N-methylcarbamate?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;[2-prop-2-ynoxy-4-(pyrrolidin-1-ylmethyl)phenyl] N-methylcarbamate is C#CCOc1cc(CN2CCCC2)ccc1OC(=O)NC.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] N-methylcarbamate?
The InChIKey is PSFWEMPXHSJFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3.C6H8O7/c1-3-10-20-15-11-13(12-18-8-4-5-9-18)6-7-14(15)21-16(19)17-2;7-3(8)1-6(13,5(11)12)2-4(9)10/h1,6-7,11H,4-5,8-10,12H2,2H3,(H,17,19);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] N-methylcarbamate?
2-hydroxypropane-1,2,3-tricarboxylic acid;[2-prop-2-ynoxy-4-(pyrrolidin-1-ylmethyl)phenyl] N-methylcarbamate has a molecular weight of 480.47 g/mol, XLogP of 0.76, 10 rotatable bonds, 5 hydrogen bond donors, and 8 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] N-methylcarbamate is sourced from PubChem (CID 18403775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).