(3S)-1-(3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carbonyl)piperidine-3-carboxylic acid

C15H17N3O5 — CID 119135818

IUPAC(3S)-1-(3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carbonyl)piperidine-3-carboxylic acid
SMILESCc1oc2ncn(C)c(=O)c2c1C(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C15H17N3O5/c1-8-10(11-12(23-8)16-7-17(2)13(11)19)14(20)18-5-3-4-9(6-18)15(21)22/h7,9H,3-6H2,1-2H3,(H,21,22)/t9-/m0/s1
InChIKeyGPZNIACTJLGXAN-VIFPVBQESA-N
MW319.32 g/mol
LogP0.77
Rot. Bonds2

About (3S)-1-(3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carbonyl)piperidine-3-carboxylic acid

(3S)-1-(3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carbonyl)piperidine-3-carboxylic acid (PubChem CID 119135818) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is (3S)-1-(3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carbonyl)piperidine-3-carboxylic acid
PubChem CID119135818
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Name(3S)-1-(3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carbonyl)piperidine-3-carboxylic acid
SMILESCc1oc2ncn(C)c(=O)c2c1C(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C15H17N3O5/c1-8-10(11-12(23-8)16-7-17(2)13(11)19)14(20)18-5-3-4-9(6-18)15(21)22/h7,9H,3-6H2,1-2H3,(H,21,22)/t9-/m0/s1
InChIKeyGPZNIACTJLGXAN-VIFPVBQESA-N
XLogP0.77
TPSA105.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 119135716
3-(2-methoxyethyl)-6-methyl-5-(piperidine-1-carbonyl)furo[2,3-d]pyrimidin-4-one
CID 91950060
5-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3,6-dimethylfuro[2,3-d]pyrimidin-4-one
CID 53209286
3,6-dimethyl-5-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]furo[2,3-d]pyrimidin-4-one
CID 91949898
3-(3-methoxypropyl)-6-methyl-5-(piperidine-1-carbonyl)furo[2,3-d]pyrimidin-4-one
CID 91950324
N-[1-(3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carbonyl)piperidin-4-yl]-2-methylbenzamide
CID 55688895
ethyl (3S)-1-(6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carbonyl)piperidine-3-carboxylate
CID 31940137
5-(3,4-dihydro-2H-quinoline-1-carbonyl)-3,6-dimethylfuro[2,3-d]pyrimidin-4-one
CID 20925098
azepan-1-yl-(6-methyl-4-piperidin-1-ylfuro[2,3-d]pyrimidin-5-yl)methanone
CID 20925129
N-[cyclohexyl(phenyl)methyl]-3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide
CID 55690015
N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide
CID 55892404
(3S)-1-(1-methylimidazole-4-carbonyl)piperidine-3-carboxylic acid
CID 107971610

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carbonyl)piperidine-3-carboxylic acid (CID 119135818) is (3S)-1-(3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carbonyl)piperidine-3-carboxylic acid is Cc1oc2ncn(C)c(=O)c2c1C(=O)N1CCC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-(3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is GPZNIACTJLGXAN-VIFPVBQESA-N. The full InChI is InChI=1S/C15H17N3O5/c1-8-10(11-12(23-8)16-7-17(2)13(11)19)14(20)18-5-3-4-9(6-18)15(21)22/h7,9H,3-6H2,1-2H3,(H,21,22)/t9-/m0/s1.
What are the key properties of (3S)-1-(3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carbonyl)piperidine-3-carboxylic acid?
(3S)-1-(3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 319.32 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 119135818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).