3-(3-methoxypropyl)-1-[2-(6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-3-carboxylic acid

C16H23N3O5 — CID 72913873

IUPAC3-(3-methoxypropyl)-1-[2-(6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-3-carboxylic acid
SMILESCOCCCC1(C(=O)O)CCCN(C(=O)Cc2cnc[nH]c2=O)C1
InChIInChI=1S/C16H23N3O5/c1-24-7-3-5-16(15(22)23)4-2-6-19(10-16)13(20)8-12-9-17-11-18-14(12)21/h9,11H,2-8,10H2,1H3,(H,22,23)(H,17,18,21)
InChIKeyZBJFPFZOCVYMEW-UHFFFAOYSA-N
MW337.38 g/mol
LogP0.43
Rot. Bonds7

About 3-(3-methoxypropyl)-1-[2-(6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-3-carboxylic acid

3-(3-methoxypropyl)-1-[2-(6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-3-carboxylic acid (PubChem CID 72913873) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-1-[2-(6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-(3-methoxypropyl)-1-[2-(6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-3-carboxylic acid
PubChem CID72913873
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Name3-(3-methoxypropyl)-1-[2-(6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-3-carboxylic acid
SMILESCOCCCC1(C(=O)O)CCCN(C(=O)Cc2cnc[nH]c2=O)C1
InChIInChI=1S/C16H23N3O5/c1-24-7-3-5-16(15(22)23)4-2-6-19(10-16)13(20)8-12-9-17-11-18-14(12)21/h9,11H,2-8,10H2,1H3,(H,22,23)(H,17,18,21)
InChIKeyZBJFPFZOCVYMEW-UHFFFAOYSA-N
XLogP0.43
TPSA112.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(2-Methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-3-propylpiperidine-3-carboxylic acid
CID 70783224
5-{2-[3-(hydroxymethyl)-3-(2-methoxyethyl)-1-piperidinyl]-2-oxoethyl}-4(3H)-pyrimidinone
CID 72911309
3-(2-Methoxyethyl)-1-[(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetyl]-3-piperidinecarboxylic acid
CID 72921350
5-[2-[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-1H-pyrimidin-6-one
CID 97142827
5-[2-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-1H-pyrimidin-6-one
CID 97142828
(3R)-3-(3-methoxypropyl)-1-[2-(6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-3-carboxylic acid
CID 97144280
(3S)-3-(3-methoxypropyl)-1-[2-(6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-3-carboxylic acid
CID 97144281
(3S)-3-(2-methoxyethyl)-1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-3-carboxylic acid
CID 97147472
(3R)-3-(2-methoxyethyl)-1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-3-carboxylic acid
CID 97147473
(3S)-1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-propylpiperidine-3-carboxylic acid
CID 97153583
(3R)-1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-propylpiperidine-3-carboxylic acid
CID 97153584
1-[(2,4-Dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
CID 136227404

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropyl)-1-[2-(6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-3-carboxylic acid?
The IUPAC name of 3-(3-methoxypropyl)-1-[2-(6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-3-carboxylic acid (CID 72913873) is 3-(3-methoxypropyl)-1-[2-(6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 3-(3-methoxypropyl)-1-[2-(6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for 3-(3-methoxypropyl)-1-[2-(6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-3-carboxylic acid is COCCCC1(C(=O)O)CCCN(C(=O)Cc2cnc[nH]c2=O)C1.
What is the InChIKey of 3-(3-methoxypropyl)-1-[2-(6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-3-carboxylic acid?
The InChIKey is ZBJFPFZOCVYMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5/c1-24-7-3-5-16(15(22)23)4-2-6-19(10-16)13(20)8-12-9-17-11-18-14(12)21/h9,11H,2-8,10H2,1H3,(H,22,23)(H,17,18,21).
What are the key properties of 3-(3-methoxypropyl)-1-[2-(6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-3-carboxylic acid?
3-(3-methoxypropyl)-1-[2-(6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-3-carboxylic acid has a molecular weight of 337.38 g/mol, XLogP of 0.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropyl)-1-[2-(6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 72913873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).