cis-(1R,2S)-2-[(1,3-dimethyl-6-oxopyridazin-4-yl)-hydroxymethyl]-2-phenylcyclopropane-1-carboxylic acid

C17H18N2O4 — CID 67980714

IUPACcis-(1R,2S)-2-[(1,3-dimethyl-6-oxopyridazin-4-yl)-hydroxymethyl]-2-phenylcyclopropane-1-carboxylic acid
SMILESCc1nn(C)c(=O)cc1C(O)[C@@]1(c2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C17H18N2O4/c1-10-12(8-14(20)19(2)18-10)15(21)17(9-13(17)16(22)23)11-6-4-3-5-7-11/h3-8,13,15,21H,9H2,1-2H3,(H,22,23)/t13-,15?,17+/m0/s1
InChIKeySOMVSGBIWHDYQG-BDBMTWCYSA-N
MW314.34 g/mol
LogP1.16
Rot. Bonds4

About cis-(1R,2S)-2-[(1,3-dimethyl-6-oxopyridazin-4-yl)-hydroxymethyl]-2-phenylcyclopropane-1-carboxylic acid

cis-(1R,2S)-2-[(1,3-dimethyl-6-oxopyridazin-4-yl)-hydroxymethyl]-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 67980714) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is cis-(1R,2S)-2-[(1,3-dimethyl-6-oxopyridazin-4-yl)-hydroxymethyl]-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[(1,3-dimethyl-6-oxopyridazin-4-yl)-hydroxymethyl]-2-phenylcyclopropane-1-carboxylic acid
PubChem CID67980714
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Namecis-(1R,2S)-2-[(1,3-dimethyl-6-oxopyridazin-4-yl)-hydroxymethyl]-2-phenylcyclopropane-1-carboxylic acid
SMILESCc1nn(C)c(=O)cc1C(O)[C@@]1(c2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C17H18N2O4/c1-10-12(8-14(20)19(2)18-10)15(21)17(9-13(17)16(22)23)11-6-4-3-5-7-11/h3-8,13,15,21H,9H2,1-2H3,(H,22,23)/t13-,15?,17+/m0/s1
InChIKeySOMVSGBIWHDYQG-BDBMTWCYSA-N
XLogP1.16
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[(1,3-dimethyl-6-oxopyridazin-4-yl)-hydroxymethyl]-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[(1,3-dimethyl-6-oxopyridazin-4-yl)-hydroxymethyl]-2-phenylcyclopropane-1-carboxylic acid (CID 67980714) is cis-(1R,2S)-2-[(1,3-dimethyl-6-oxopyridazin-4-yl)-hydroxymethyl]-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[(1,3-dimethyl-6-oxopyridazin-4-yl)-hydroxymethyl]-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[(1,3-dimethyl-6-oxopyridazin-4-yl)-hydroxymethyl]-2-phenylcyclopropane-1-carboxylic acid is Cc1nn(C)c(=O)cc1C(O)[C@@]1(c2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,2S)-2-[(1,3-dimethyl-6-oxopyridazin-4-yl)-hydroxymethyl]-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is SOMVSGBIWHDYQG-BDBMTWCYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-10-12(8-14(20)19(2)18-10)15(21)17(9-13(17)16(22)23)11-6-4-3-5-7-11/h3-8,13,15,21H,9H2,1-2H3,(H,22,23)/t13-,15?,17+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[(1,3-dimethyl-6-oxopyridazin-4-yl)-hydroxymethyl]-2-phenylcyclopropane-1-carboxylic acid?
cis-(1R,2S)-2-[(1,3-dimethyl-6-oxopyridazin-4-yl)-hydroxymethyl]-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 314.34 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[(1,3-dimethyl-6-oxopyridazin-4-yl)-hydroxymethyl]-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 67980714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).