2-hydroxypropane-1,2,3-tricarboxylic acid;[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol

C19H29N3O8 — CID 118747362

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol
SMILESCC(C)c1ncc(CN2CCC(CO)C2)cn1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C13H21N3O.C6H8O7/c1-10(2)13-14-5-12(6-15-13)8-16-4-3-11(7-16)9-17;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-6,10-11,17H,3-4,7-9H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyFFXUCMUUMNTLRP-UHFFFAOYSA-N
MW427.45 g/mol
LogP0.17
Rot. Bonds9

About 2-hydroxypropane-1,2,3-tricarboxylic acid;[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol

2-hydroxypropane-1,2,3-tricarboxylic acid;[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol (PubChem CID 118747362) has the molecular formula C19H29N3O8 and a molecular weight of 427.45 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol
PubChem CID118747362
Molecular FormulaC19H29N3O8
Molecular Weight427.45 g/mol
Exact Mass427.20
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol
SMILESCC(C)c1ncc(CN2CCC(CO)C2)cn1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C13H21N3O.C6H8O7/c1-10(2)13-14-5-12(6-15-13)8-16-4-3-11(7-16)9-17;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-6,10-11,17H,3-4,7-9H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyFFXUCMUUMNTLRP-UHFFFAOYSA-N
XLogP0.17
TPSA181.38 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 50.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol (CID 118747362) is 2-hydroxypropane-1,2,3-tricarboxylic acid;[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol is CC(C)c1ncc(CN2CCC(CO)C2)cn1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol?
The InChIKey is FFXUCMUUMNTLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O.C6H8O7/c1-10(2)13-14-5-12(6-15-13)8-16-4-3-11(7-16)9-17;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-6,10-11,17H,3-4,7-9H2,1-2H3;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;[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol?
2-hydroxypropane-1,2,3-tricarboxylic acid;[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol has a molecular weight of 427.45 g/mol, XLogP of 0.17, 9 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;[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 118747362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).