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

C19H29N3O9 — CID 175654373

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;[1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methanol
SMILESCOCCc1ncc(CN2CCC(CO)C2)cn1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C13H21N3O2.C6H8O7/c1-18-5-3-13-14-6-12(7-15-13)9-16-4-2-11(8-16)10-17;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-7,11,17H,2-5,8-10H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyVLHZNMSQUVXKQP-UHFFFAOYSA-N
MW443.45 g/mol
LogP-0.77
Rot. Bonds11

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

2-hydroxypropane-1,2,3-tricarboxylic acid;[1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methanol (PubChem CID 175654373) has the molecular formula C19H29N3O9 and a molecular weight of 443.45 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;[1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;[1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methanol
PubChem CID175654373
Molecular FormulaC19H29N3O9
Molecular Weight443.45 g/mol
Exact Mass443.19
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;[1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methanol
SMILESCOCCc1ncc(CN2CCC(CO)C2)cn1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C13H21N3O2.C6H8O7/c1-18-5-3-13-14-6-12(7-15-13)9-16-4-2-11(8-16)10-17;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-7,11,17H,2-5,8-10H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyVLHZNMSQUVXKQP-UHFFFAOYSA-N
XLogP-0.77
TPSA190.61 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 5-0.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;[1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methanol?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;[1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methanol (CID 175654373) is 2-hydroxypropane-1,2,3-tricarboxylic acid;[1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;[1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;[1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methanol is COCCc1ncc(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-(2-methoxyethyl)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methanol?
The InChIKey is VLHZNMSQUVXKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2.C6H8O7/c1-18-5-3-13-14-6-12(7-15-13)9-16-4-2-11(8-16)10-17;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-7,11,17H,2-5,8-10H2,1H3;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-(2-methoxyethyl)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methanol?
2-hydroxypropane-1,2,3-tricarboxylic acid;[1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methanol has a molecular weight of 443.45 g/mol, XLogP of -0.77, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;[1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 175654373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).