4-[[(3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-3-methylpiperidin-1-yl]methyl]benzoic acid

C18H21N3O5 — CID 110147020

IUPAC4-[[(3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-3-methylpiperidin-1-yl]methyl]benzoic acid
SMILESC[C@@]1(O)CN(Cc2ccc(C(=O)O)cc2)CC[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C18H21N3O5/c1-18(26)11-20(10-12-2-4-13(5-3-12)16(23)24)8-6-14(18)21-9-7-15(22)19-17(21)25/h2-5,7,9,14,26H,6,8,10-11H2,1H3,(H,23,24)(H,19,22,25)/t14-,18-/m1/s1
InChIKeyKEXLKPBWQLYKMI-RDTXWAMCSA-N
MW359.38 g/mol
LogP0.43
Rot. Bonds4

About 4-[[(3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-3-methylpiperidin-1-yl]methyl]benzoic acid

4-[[(3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-3-methylpiperidin-1-yl]methyl]benzoic acid (PubChem CID 110147020) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is 4-[[(3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-3-methylpiperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-3-methylpiperidin-1-yl]methyl]benzoic acid
PubChem CID110147020
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name4-[[(3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-3-methylpiperidin-1-yl]methyl]benzoic acid
SMILESC[C@@]1(O)CN(Cc2ccc(C(=O)O)cc2)CC[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C18H21N3O5/c1-18(26)11-20(10-12-2-4-13(5-3-12)16(23)24)8-6-14(18)21-9-7-15(22)19-17(21)25/h2-5,7,9,14,26H,6,8,10-11H2,1H3,(H,23,24)(H,19,22,25)/t14-,18-/m1/s1
InChIKeyKEXLKPBWQLYKMI-RDTXWAMCSA-N
XLogP0.43
TPSA115.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-3-methylpiperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-3-methylpiperidin-1-yl]methyl]benzoic acid (CID 110147020) is 4-[[(3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-3-methylpiperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-3-methylpiperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-3-methylpiperidin-1-yl]methyl]benzoic acid is C[C@@]1(O)CN(Cc2ccc(C(=O)O)cc2)CC[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of 4-[[(3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-3-methylpiperidin-1-yl]methyl]benzoic acid?
The InChIKey is KEXLKPBWQLYKMI-RDTXWAMCSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-18(26)11-20(10-12-2-4-13(5-3-12)16(23)24)8-6-14(18)21-9-7-15(22)19-17(21)25/h2-5,7,9,14,26H,6,8,10-11H2,1H3,(H,23,24)(H,19,22,25)/t14-,18-/m1/s1.
What are the key properties of 4-[[(3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-3-methylpiperidin-1-yl]methyl]benzoic acid?
4-[[(3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-3-methylpiperidin-1-yl]methyl]benzoic acid has a molecular weight of 359.38 g/mol, XLogP of 0.43, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-3-methylpiperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 110147020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).