3-[(3R)-1-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)piperidin-3-yl]benzoic acid

C19H21N3O5 — CID 97189430

IUPAC3-[(3R)-1-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)piperidin-3-yl]benzoic acid
SMILESCn1c(C(=O)N2CCC[C@H](c3cccc(C(=O)O)c3)C2)cc(=O)n(C)c1=O
InChIInChI=1S/C19H21N3O5/c1-20-15(10-16(23)21(2)19(20)27)17(24)22-8-4-7-14(11-22)12-5-3-6-13(9-12)18(25)26/h3,5-6,9-10,14H,4,7-8,11H2,1-2H3,(H,25,26)/t14-/m0/s1
InChIKeyBTSJVTGNIHHUJG-AWEZNQCLSA-N
MW371.39 g/mol
LogP0.80
Rot. Bonds3

About 3-[(3R)-1-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)piperidin-3-yl]benzoic acid

3-[(3R)-1-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)piperidin-3-yl]benzoic acid (PubChem CID 97189430) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is 3-[(3R)-1-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3R)-1-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)piperidin-3-yl]benzoic acid
PubChem CID97189430
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name3-[(3R)-1-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)piperidin-3-yl]benzoic acid
SMILESCn1c(C(=O)N2CCC[C@H](c3cccc(C(=O)O)c3)C2)cc(=O)n(C)c1=O
InChIInChI=1S/C19H21N3O5/c1-20-15(10-16(23)21(2)19(20)27)17(24)22-8-4-7-14(11-22)12-5-3-6-13(9-12)18(25)26/h3,5-6,9-10,14H,4,7-8,11H2,1-2H3,(H,25,26)/t14-/m0/s1
InChIKeyBTSJVTGNIHHUJG-AWEZNQCLSA-N
XLogP0.80
TPSA101.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3R)-1-(1,7-dimethylindole-2-carbonyl)piperidin-3-yl]benzoic acid
CID 97190753
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CID 97210801
3-[(3S)-1-(2-oxo-2-pyrrolidin-1-ylacetyl)piperidin-3-yl]benzoic acid
CID 97210347
3-[1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid
CID 72923298
1,3-dimethyl-6-[(3R)-3-(3-propan-2-yloxybenzoyl)piperidine-1-carbonyl]pyrimidine-2,4-dione
CID 42115571
3-[1-(cyclopentanecarbonyl)piperidin-3-yl]benzoic acid
CID 50742353
1,3-dimethyl-6-[(3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]pyrimidine-2,4-dione
CID 125175514
3-[(3S)-1-(quinoxaline-6-carbonyl)piperidin-3-yl]benzoic acid
CID 97209819
6-[(3S)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
CID 95230623
6-[3-(5-benzyl-1,3-oxazol-2-yl)piperidine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
CID 110133724
3-[(3R)-1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid
CID 97200974
3-[1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-3-yl]benzoic acid
CID 72856458

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)piperidin-3-yl]benzoic acid?
The IUPAC name of 3-[(3R)-1-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)piperidin-3-yl]benzoic acid (CID 97189430) is 3-[(3R)-1-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)piperidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[(3R)-1-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)piperidin-3-yl]benzoic acid?
The canonical SMILES for 3-[(3R)-1-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)piperidin-3-yl]benzoic acid is Cn1c(C(=O)N2CCC[C@H](c3cccc(C(=O)O)c3)C2)cc(=O)n(C)c1=O.
What is the InChIKey of 3-[(3R)-1-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)piperidin-3-yl]benzoic acid?
The InChIKey is BTSJVTGNIHHUJG-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-20-15(10-16(23)21(2)19(20)27)17(24)22-8-4-7-14(11-22)12-5-3-6-13(9-12)18(25)26/h3,5-6,9-10,14H,4,7-8,11H2,1-2H3,(H,25,26)/t14-/m0/s1.
What are the key properties of 3-[(3R)-1-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)piperidin-3-yl]benzoic acid?
3-[(3R)-1-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)piperidin-3-yl]benzoic acid has a molecular weight of 371.39 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)piperidin-3-yl]benzoic acid is sourced from PubChem (CID 97189430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).