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

C11H15N3O4 — CID 136910342

IUPAC(3S)-1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
SMILESCOCc1cc(=O)[nH]c(N2CC[C@H](C(=O)O)C2)n1
InChIInChI=1S/C11H15N3O4/c1-18-6-8-4-9(15)13-11(12-8)14-3-2-7(5-14)10(16)17/h4,7H,2-3,5-6H2,1H3,(H,16,17)(H,12,13,15)/t7-/m0/s1
InChIKeyITFZOYCFKHCQSE-ZETCQYMHSA-N
MW253.26 g/mol
LogP-0.17
Rot. Bonds4

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

(3S)-1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]pyrrolidine-3-carboxylic acid (PubChem CID 136910342) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is (3S)-1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
PubChem CID136910342
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name(3S)-1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
SMILESCOCc1cc(=O)[nH]c(N2CC[C@H](C(=O)O)C2)n1
InChIInChI=1S/C11H15N3O4/c1-18-6-8-4-9(15)13-11(12-8)14-3-2-7(5-14)10(16)17/h4,7H,2-3,5-6H2,1H3,(H,16,17)(H,12,13,15)/t7-/m0/s1
InChIKeyITFZOYCFKHCQSE-ZETCQYMHSA-N
XLogP-0.17
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 5-0.17
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]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]pyrrolidine-3-carboxylic acid (CID 136910342) is (3S)-1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]pyrrolidine-3-carboxylic acid is COCc1cc(=O)[nH]c(N2CC[C@H](C(=O)O)C2)n1.
What is the InChIKey of (3S)-1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is ITFZOYCFKHCQSE-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-18-6-8-4-9(15)13-11(12-8)14-3-2-7(5-14)10(16)17/h4,7H,2-3,5-6H2,1H3,(H,16,17)(H,12,13,15)/t7-/m0/s1.
What are the key properties of (3S)-1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]pyrrolidine-3-carboxylic acid?
(3S)-1-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 253.26 g/mol, XLogP of -0.17, 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]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 136910342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).