(3S)-1-(6-ethyl-2-methylpyrimidin-4-yl)-3-(methoxymethyl)pyrrolidine-3-carboxylic acid

C14H21N3O3 — CID 164632638

IUPAC(3S)-1-(6-ethyl-2-methylpyrimidin-4-yl)-3-(methoxymethyl)pyrrolidine-3-carboxylic acid
SMILESCCc1cc(N2CC[C@](COC)(C(=O)O)C2)nc(C)n1
InChIInChI=1S/C14H21N3O3/c1-4-11-7-12(16-10(2)15-11)17-6-5-14(8-17,9-20-3)13(18)19/h7H,4-6,8-9H2,1-3H3,(H,18,19)/t14-/m0/s1
InChIKeyMGJBGCDUVCBGCK-AWEZNQCLSA-N
MW279.34 g/mol
LogP1.27
Rot. Bonds5

About (3S)-1-(6-ethyl-2-methylpyrimidin-4-yl)-3-(methoxymethyl)pyrrolidine-3-carboxylic acid

(3S)-1-(6-ethyl-2-methylpyrimidin-4-yl)-3-(methoxymethyl)pyrrolidine-3-carboxylic acid (PubChem CID 164632638) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is (3S)-1-(6-ethyl-2-methylpyrimidin-4-yl)-3-(methoxymethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(6-ethyl-2-methylpyrimidin-4-yl)-3-(methoxymethyl)pyrrolidine-3-carboxylic acid
PubChem CID164632638
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name(3S)-1-(6-ethyl-2-methylpyrimidin-4-yl)-3-(methoxymethyl)pyrrolidine-3-carboxylic acid
SMILESCCc1cc(N2CC[C@](COC)(C(=O)O)C2)nc(C)n1
InChIInChI=1S/C14H21N3O3/c1-4-11-7-12(16-10(2)15-11)17-6-5-14(8-17,9-20-3)13(18)19/h7H,4-6,8-9H2,1-3H3,(H,18,19)/t14-/m0/s1
InChIKeyMGJBGCDUVCBGCK-AWEZNQCLSA-N
XLogP1.27
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-1-(6-ethyl-2-methylpyrimidin-4-yl)-3-(methoxymethyl)pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(6-ethyl-2-methylpyrimidin-4-yl)-3-(methoxymethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(6-ethyl-2-methylpyrimidin-4-yl)-3-(methoxymethyl)pyrrolidine-3-carboxylic acid (CID 164632638) is (3S)-1-(6-ethyl-2-methylpyrimidin-4-yl)-3-(methoxymethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(6-ethyl-2-methylpyrimidin-4-yl)-3-(methoxymethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(6-ethyl-2-methylpyrimidin-4-yl)-3-(methoxymethyl)pyrrolidine-3-carboxylic acid is CCc1cc(N2CC[C@](COC)(C(=O)O)C2)nc(C)n1.
What is the InChIKey of (3S)-1-(6-ethyl-2-methylpyrimidin-4-yl)-3-(methoxymethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MGJBGCDUVCBGCK-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-4-11-7-12(16-10(2)15-11)17-6-5-14(8-17,9-20-3)13(18)19/h7H,4-6,8-9H2,1-3H3,(H,18,19)/t14-/m0/s1.
What are the key properties of (3S)-1-(6-ethyl-2-methylpyrimidin-4-yl)-3-(methoxymethyl)pyrrolidine-3-carboxylic acid?
(3S)-1-(6-ethyl-2-methylpyrimidin-4-yl)-3-(methoxymethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(6-ethyl-2-methylpyrimidin-4-yl)-3-(methoxymethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 164632638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).