cis-(1R,2S)-2-(3-fluorophenyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxylic acid

C18H19FN2O4 — CID 67473857

IUPACcis-(1R,2S)-2-(3-fluorophenyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxylic acid
SMILESCOCc1nc(C)ncc1OC[C@@]1(c2cccc(F)c2)C[C@H]1C(=O)O
InChIInChI=1S/C18H19FN2O4/c1-11-20-8-16(15(21-11)9-24-2)25-10-18(7-14(18)17(22)23)12-4-3-5-13(19)6-12/h3-6,8,14H,7,9-10H2,1-2H3,(H,22,23)/t14-,18+/m0/s1
InChIKeyXZUUQAITBNVNQM-KBXCAEBGSA-N
MW346.36 g/mol
LogP2.49
Rot. Bonds7

About cis-(1R,2S)-2-(3-fluorophenyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxylic acid

cis-(1R,2S)-2-(3-fluorophenyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxylic acid (PubChem CID 67473857) has the molecular formula C18H19FN2O4 and a molecular weight of 346.36 g/mol. Its IUPAC name is cis-(1R,2S)-2-(3-fluorophenyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-(3-fluorophenyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxylic acid
PubChem CID67473857
Molecular FormulaC18H19FN2O4
Molecular Weight346.36 g/mol
Exact Mass346.13
IUPAC Namecis-(1R,2S)-2-(3-fluorophenyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxylic acid
SMILESCOCc1nc(C)ncc1OC[C@@]1(c2cccc(F)c2)C[C@H]1C(=O)O
InChIInChI=1S/C18H19FN2O4/c1-11-20-8-16(15(21-11)9-24-2)25-10-18(7-14(18)17(22)23)12-4-3-5-13(19)6-12/h3-6,8,14H,7,9-10H2,1-2H3,(H,22,23)/t14-,18+/m0/s1
InChIKeyXZUUQAITBNVNQM-KBXCAEBGSA-N
XLogP2.49
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(3-fluorophenyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-(3-fluorophenyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxylic acid (CID 67473857) is cis-(1R,2S)-2-(3-fluorophenyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-(3-fluorophenyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-(3-fluorophenyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxylic acid is COCc1nc(C)ncc1OC[C@@]1(c2cccc(F)c2)C[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,2S)-2-(3-fluorophenyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxylic acid?
The InChIKey is XZUUQAITBNVNQM-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H19FN2O4/c1-11-20-8-16(15(21-11)9-24-2)25-10-18(7-14(18)17(22)23)12-4-3-5-13(19)6-12/h3-6,8,14H,7,9-10H2,1-2H3,(H,22,23)/t14-,18+/m0/s1.
What are the key properties of cis-(1R,2S)-2-(3-fluorophenyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxylic acid?
cis-(1R,2S)-2-(3-fluorophenyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxylic acid has a molecular weight of 346.36 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-(3-fluorophenyl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 67473857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).