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

C16H23N3O5 — CID 97144280

IUPAC(3R)-3-(3-methoxypropyl)-1-[2-(6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-3-carboxylic acid
SMILESCOCCC[C@]1(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)/t16-/m1/s1
InChIKeyZBJFPFZOCVYMEW-MRXNPFEDSA-N
MW337.38 g/mol
LogP0.43
Rot. Bonds7

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

(3R)-3-(3-methoxypropyl)-1-[2-(6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-3-carboxylic acid (PubChem CID 97144280) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is (3R)-3-(3-methoxypropyl)-1-[2-(6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-(3-methoxypropyl)-1-[2-(6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-3-carboxylic acid
PubChem CID97144280
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Name(3R)-3-(3-methoxypropyl)-1-[2-(6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-3-carboxylic acid
SMILESCOCCC[C@]1(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)/t16-/m1/s1
InChIKeyZBJFPFZOCVYMEW-MRXNPFEDSA-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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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-methoxypropyl)-1-[2-(6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-3-(3-methoxypropyl)-1-[2-(6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-3-carboxylic acid (CID 97144280) is (3R)-3-(3-methoxypropyl)-1-[2-(6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-3-(3-methoxypropyl)-1-[2-(6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-3-(3-methoxypropyl)-1-[2-(6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-3-carboxylic acid is COCCC[C@]1(C(=O)O)CCCN(C(=O)Cc2cnc[nH]c2=O)C1.
What is the InChIKey of (3R)-3-(3-methoxypropyl)-1-[2-(6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-3-carboxylic acid?
The InChIKey is ZBJFPFZOCVYMEW-MRXNPFEDSA-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)/t16-/m1/s1.
What are the key properties of (3R)-3-(3-methoxypropyl)-1-[2-(6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-3-carboxylic acid?
(3R)-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 (3R)-3-(3-methoxypropyl)-1-[2-(6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 97144280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).