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

C16H23N3O5 — CID 97147472

IUPAC(3S)-3-(2-methoxyethyl)-1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-3-carboxylic acid
SMILESCOCC[C@@]1(C(=O)O)CCCN(C(=O)Cc2cnc(C)[nH]c2=O)C1
InChIInChI=1S/C16H23N3O5/c1-11-17-9-12(14(21)18-11)8-13(20)19-6-3-4-16(10-19,15(22)23)5-7-24-2/h9H,3-8,10H2,1-2H3,(H,22,23)(H,17,18,21)/t16-/m0/s1
InChIKeyISTJBAYQVQNKOI-INIZCTEOSA-N
MW337.38 g/mol
LogP0.35
Rot. Bonds6

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

(3S)-3-(2-methoxyethyl)-1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-3-carboxylic acid (PubChem CID 97147472) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is (3S)-3-(2-methoxyethyl)-1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(2-methoxyethyl)-1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-3-carboxylic acid
PubChem CID97147472
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Name(3S)-3-(2-methoxyethyl)-1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-3-carboxylic acid
SMILESCOCC[C@@]1(C(=O)O)CCCN(C(=O)Cc2cnc(C)[nH]c2=O)C1
InChIInChI=1S/C16H23N3O5/c1-11-17-9-12(14(21)18-11)8-13(20)19-6-3-4-16(10-19,15(22)23)5-7-24-2/h9H,3-8,10H2,1-2H3,(H,22,23)(H,17,18,21)/t16-/m0/s1
InChIKeyISTJBAYQVQNKOI-INIZCTEOSA-N
XLogP0.35
TPSA112.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-methoxyethyl)-1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-3-(2-methoxyethyl)-1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-3-carboxylic acid (CID 97147472) is (3S)-3-(2-methoxyethyl)-1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-3-(2-methoxyethyl)-1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-3-(2-methoxyethyl)-1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-3-carboxylic acid is COCC[C@@]1(C(=O)O)CCCN(C(=O)Cc2cnc(C)[nH]c2=O)C1.
What is the InChIKey of (3S)-3-(2-methoxyethyl)-1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-3-carboxylic acid?
The InChIKey is ISTJBAYQVQNKOI-INIZCTEOSA-N. The full InChI is InChI=1S/C16H23N3O5/c1-11-17-9-12(14(21)18-11)8-13(20)19-6-3-4-16(10-19,15(22)23)5-7-24-2/h9H,3-8,10H2,1-2H3,(H,22,23)(H,17,18,21)/t16-/m0/s1.
What are the key properties of (3S)-3-(2-methoxyethyl)-1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-3-carboxylic acid?
(3S)-3-(2-methoxyethyl)-1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-3-carboxylic acid has a molecular weight of 337.38 g/mol, XLogP of 0.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-methoxyethyl)-1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 97147472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).