(3R,4R)-4-hydroxy-1-[2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)ethyl]-3-propylpiperidine-3-carboxylic acid

C16H25N3O5 — CID 163312393

IUPAC(3R,4R)-4-hydroxy-1-[2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)ethyl]-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@@]1(C(=O)O)CN(CCn2c(=O)cc(C)[nH]c2=O)CC[C@H]1O
InChIInChI=1S/C16H25N3O5/c1-3-5-16(14(22)23)10-18(6-4-12(16)20)7-8-19-13(21)9-11(2)17-15(19)24/h9,12,20H,3-8,10H2,1-2H3,(H,17,24)(H,22,23)/t12-,16-/m1/s1
InChIKeyUUBQAVXKFZSQQX-MLGOLLRUSA-N
MW339.39 g/mol
LogP-0.22
Rot. Bonds6

About (3R,4R)-4-hydroxy-1-[2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)ethyl]-3-propylpiperidine-3-carboxylic acid

(3R,4R)-4-hydroxy-1-[2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)ethyl]-3-propylpiperidine-3-carboxylic acid (PubChem CID 163312393) has the molecular formula C16H25N3O5 and a molecular weight of 339.39 g/mol. Its IUPAC name is (3R,4R)-4-hydroxy-1-[2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)ethyl]-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-hydroxy-1-[2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)ethyl]-3-propylpiperidine-3-carboxylic acid
PubChem CID163312393
Molecular FormulaC16H25N3O5
Molecular Weight339.39 g/mol
Exact Mass339.18
IUPAC Name(3R,4R)-4-hydroxy-1-[2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)ethyl]-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@@]1(C(=O)O)CN(CCn2c(=O)cc(C)[nH]c2=O)CC[C@H]1O
InChIInChI=1S/C16H25N3O5/c1-3-5-16(14(22)23)10-18(6-4-12(16)20)7-8-19-13(21)9-11(2)17-15(19)24/h9,12,20H,3-8,10H2,1-2H3,(H,17,24)(H,22,23)/t12-,16-/m1/s1
InChIKeyUUBQAVXKFZSQQX-MLGOLLRUSA-N
XLogP-0.22
TPSA115.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-hydroxy-1-[2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)ethyl]-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-hydroxy-1-[2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)ethyl]-3-propylpiperidine-3-carboxylic acid (CID 163312393) is (3R,4R)-4-hydroxy-1-[2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)ethyl]-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-hydroxy-1-[2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)ethyl]-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-hydroxy-1-[2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)ethyl]-3-propylpiperidine-3-carboxylic acid is CCC[C@@]1(C(=O)O)CN(CCn2c(=O)cc(C)[nH]c2=O)CC[C@H]1O.
What is the InChIKey of (3R,4R)-4-hydroxy-1-[2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)ethyl]-3-propylpiperidine-3-carboxylic acid?
The InChIKey is UUBQAVXKFZSQQX-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H25N3O5/c1-3-5-16(14(22)23)10-18(6-4-12(16)20)7-8-19-13(21)9-11(2)17-15(19)24/h9,12,20H,3-8,10H2,1-2H3,(H,17,24)(H,22,23)/t12-,16-/m1/s1.
What are the key properties of (3R,4R)-4-hydroxy-1-[2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)ethyl]-3-propylpiperidine-3-carboxylic acid?
(3R,4R)-4-hydroxy-1-[2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)ethyl]-3-propylpiperidine-3-carboxylic acid has a molecular weight of 339.39 g/mol, XLogP of -0.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-hydroxy-1-[2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)ethyl]-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 163312393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).