(2S,4R)-4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylic acid

C14H22N4O5 — CID 155046868

IUPAC(2S,4R)-4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylic acid
SMILESCOC(CNc1ncc(O[C@@H]2C[C@H](C)N(C(=O)O)C2)cn1)OC
InChIInChI=1S/C14H22N4O5/c1-9-4-10(8-18(9)14(19)20)23-11-5-15-13(16-6-11)17-7-12(21-2)22-3/h5-6,9-10,12H,4,7-8H2,1-3H3,(H,19,20)(H,15,16,17)/t9-,10+/m0/s1
InChIKeyFOVYIZVJUDFEGS-VHSXEESVSA-N
MW326.35 g/mol
LogP1.03
Rot. Bonds7

About (2S,4R)-4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylic acid

(2S,4R)-4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylic acid (PubChem CID 155046868) has the molecular formula C14H22N4O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is (2S,4R)-4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylic acid
PubChem CID155046868
Molecular FormulaC14H22N4O5
Molecular Weight326.35 g/mol
Exact Mass326.16
IUPAC Name(2S,4R)-4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylic acid
SMILESCOC(CNc1ncc(O[C@@H]2C[C@H](C)N(C(=O)O)C2)cn1)OC
InChIInChI=1S/C14H22N4O5/c1-9-4-10(8-18(9)14(19)20)23-11-5-15-13(16-6-11)17-7-12(21-2)22-3/h5-6,9-10,12H,4,7-8H2,1-3H3,(H,19,20)(H,15,16,17)/t9-,10+/m0/s1
InChIKeyFOVYIZVJUDFEGS-VHSXEESVSA-N
XLogP1.03
TPSA106.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylic acid (CID 155046868) is (2S,4R)-4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylic acid is COC(CNc1ncc(O[C@@H]2C[C@H](C)N(C(=O)O)C2)cn1)OC.
What is the InChIKey of (2S,4R)-4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylic acid?
The InChIKey is FOVYIZVJUDFEGS-VHSXEESVSA-N. The full InChI is InChI=1S/C14H22N4O5/c1-9-4-10(8-18(9)14(19)20)23-11-5-15-13(16-6-11)17-7-12(21-2)22-3/h5-6,9-10,12H,4,7-8H2,1-3H3,(H,19,20)(H,15,16,17)/t9-,10+/m0/s1.
What are the key properties of (2S,4R)-4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylic acid?
(2S,4R)-4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylic acid has a molecular weight of 326.35 g/mol, XLogP of 1.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 155046868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).