(3S)-1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]piperidine-3-carboxylic acid

C12H17N3O4 — CID 136901041

IUPAC(3S)-1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]piperidine-3-carboxylic acid
SMILESCOCc1cc(=O)[nH]c(N2CCC[C@H](C(=O)O)C2)n1
InChIInChI=1S/C12H17N3O4/c1-19-7-9-5-10(16)14-12(13-9)15-4-2-3-8(6-15)11(17)18/h5,8H,2-4,6-7H2,1H3,(H,17,18)(H,13,14,16)/t8-/m0/s1
InChIKeyBYZBRMRQRZGLKZ-QMMMGPOBSA-N
MW267.28 g/mol
LogP0.22
Rot. Bonds4

About (3S)-1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]piperidine-3-carboxylic acid

(3S)-1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]piperidine-3-carboxylic acid (PubChem CID 136901041) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is (3S)-1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]piperidine-3-carboxylic acid
PubChem CID136901041
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name(3S)-1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]piperidine-3-carboxylic acid
SMILESCOCc1cc(=O)[nH]c(N2CCC[C@H](C(=O)O)C2)n1
InChIInChI=1S/C12H17N3O4/c1-19-7-9-5-10(16)14-12(13-9)15-4-2-3-8(6-15)11(17)18/h5,8H,2-4,6-7H2,1H3,(H,17,18)(H,13,14,16)/t8-/m0/s1
InChIKeyBYZBRMRQRZGLKZ-QMMMGPOBSA-N
XLogP0.22
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]piperidine-3-carboxylic acid (CID 136901041) is (3S)-1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]piperidine-3-carboxylic acid is COCc1cc(=O)[nH]c(N2CCC[C@H](C(=O)O)C2)n1.
What is the InChIKey of (3S)-1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]piperidine-3-carboxylic acid?
The InChIKey is BYZBRMRQRZGLKZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-19-7-9-5-10(16)14-12(13-9)15-4-2-3-8(6-15)11(17)18/h5,8H,2-4,6-7H2,1H3,(H,17,18)(H,13,14,16)/t8-/m0/s1.
What are the key properties of (3S)-1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]piperidine-3-carboxylic acid?
(3S)-1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]piperidine-3-carboxylic acid has a molecular weight of 267.28 g/mol, XLogP of 0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 136901041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).