sodium 1-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate

C15H20N3NaO4 — CID 58134473

IUPACsodium 1-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate
SMILESCOC[C@@H]1CCCN1c1cc(OC2(C(=O)[O-])CC2)nc(C)n1.[Na+]
InChIInChI=1S/C15H21N3O4.Na/c1-10-16-12(18-7-3-4-11(18)9-21-2)8-13(17-10)22-15(5-6-15)14(19)20;/h8,11H,3-7,9H2,1-2H3,(H,19,20);/q;+1/p-1/t11-;/m0./s1
InChIKeyUQQWCZWPBSPQJR-MERQFXBCSA-M
MW329.33 g/mol
LogP-2.93
Rot. Bonds6

About sodium 1-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate

sodium 1-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate (PubChem CID 58134473) has the molecular formula C15H20N3NaO4 and a molecular weight of 329.33 g/mol. Its IUPAC name is sodium 1-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate.

Molecular Properties

Compound Namesodium 1-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate
PubChem CID58134473
Molecular FormulaC15H20N3NaO4
Molecular Weight329.33 g/mol
Exact Mass329.14
IUPAC Namesodium 1-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate
SMILESCOC[C@@H]1CCCN1c1cc(OC2(C(=O)[O-])CC2)nc(C)n1.[Na+]
InChIInChI=1S/C15H21N3O4.Na/c1-10-16-12(18-7-3-4-11(18)9-21-2)8-13(17-10)22-15(5-6-15)14(19)20;/h8,11H,3-7,9H2,1-2H3,(H,19,20);/q;+1/p-1/t11-;/m0./s1
InChIKeyUQQWCZWPBSPQJR-MERQFXBCSA-M
XLogP-2.93
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 5-2.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methylpyrimidine
CID 129320611
2-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl]ethanamine
CID 56720263
4-[2-(chloromethyl)piperidin-1-yl]-6-methoxy-2-methylpyrimidine
CID 66331673
4-[2-(chloromethyl)pyrrolidin-1-yl]-6-ethoxy-2-methylpyrimidine
CID 66331103
ethyl 1-(6-methoxy-2-methylpyrimidin-4-yl)pyrrolidine-2-carboxylate
CID 66333084
N-[2-(3,5-dimethylpyrazol-1-yl)-6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]acetamide
CID 24812771
6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 129495333
N-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(5-methylfuran-2-yl)pyrimidin-4-yl]acetamide
CID 25209991
[1-(6-amino-2-methylpyrimidin-4-yl)pyrrolidin-2-yl]methanol
CID 80794639
4,6-bis(2-ethylpiperidin-1-yl)-2-methylpyrimidine
CID 112876455
methyl 1-(6-methoxy-2-methylpyrimidin-4-yl)piperidine-2-carboxylate
CID 115538357
4-[2-(methoxymethyl)pyrrolidin-1-yl]pyrimidine
CID 173471259

Frequently Asked Questions

What is the IUPAC name of sodium 1-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate?
The IUPAC name of sodium 1-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate (CID 58134473) is sodium 1-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate.
What is the SMILES notation for sodium 1-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate?
The canonical SMILES for sodium 1-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate is COC[C@@H]1CCCN1c1cc(OC2(C(=O)[O-])CC2)nc(C)n1.[Na+].
What is the InChIKey of sodium 1-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate?
The InChIKey is UQQWCZWPBSPQJR-MERQFXBCSA-M. The full InChI is InChI=1S/C15H21N3O4.Na/c1-10-16-12(18-7-3-4-11(18)9-21-2)8-13(17-10)22-15(5-6-15)14(19)20;/h8,11H,3-7,9H2,1-2H3,(H,19,20);/q;+1/p-1/t11-;/m0./s1.
What are the key properties of sodium 1-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate?
sodium 1-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate has a molecular weight of 329.33 g/mol, XLogP of -2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl]oxycyclopropane-1-carboxylate is sourced from PubChem (CID 58134473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).