cis-(1S,3R)-2,2-dimethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid

C18H20N2O4 — CID 122065712

IUPACcis-(1S,3R)-2,2-dimethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(-c2nc(CNC(=O)[C@@H]3[C@H](C(=O)O)C3(C)C)co2)cc1
InChIInChI=1S/C18H20N2O4/c1-10-4-6-11(7-5-10)16-20-12(9-24-16)8-19-15(21)13-14(17(22)23)18(13,2)3/h4-7,9,13-14H,8H2,1-3H3,(H,19,21)(H,22,23)/t13-,14+/m0/s1
InChIKeyQTXKRAVCEFQYLV-UONOGXRCSA-N
MW328.37 g/mol
LogP2.62
Rot. Bonds5

About cis-(1S,3R)-2,2-dimethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid

cis-(1S,3R)-2,2-dimethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 122065712) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is cis-(1S,3R)-2,2-dimethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-2,2-dimethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID122065712
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Namecis-(1S,3R)-2,2-dimethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(-c2nc(CNC(=O)[C@@H]3[C@H](C(=O)O)C3(C)C)co2)cc1
InChIInChI=1S/C18H20N2O4/c1-10-4-6-11(7-5-10)16-20-12(9-24-16)8-19-15(21)13-14(17(22)23)18(13,2)3/h4-7,9,13-14H,8H2,1-3H3,(H,19,21)(H,22,23)/t13-,14+/m0/s1
InChIKeyQTXKRAVCEFQYLV-UONOGXRCSA-N
XLogP2.62
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-2,2-dimethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-2,2-dimethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid (CID 122065712) is cis-(1S,3R)-2,2-dimethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-2,2-dimethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-2,2-dimethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid is Cc1ccc(-c2nc(CNC(=O)[C@@H]3[C@H](C(=O)O)C3(C)C)co2)cc1.
What is the InChIKey of cis-(1S,3R)-2,2-dimethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is QTXKRAVCEFQYLV-UONOGXRCSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-10-4-6-11(7-5-10)16-20-12(9-24-16)8-19-15(21)13-14(17(22)23)18(13,2)3/h4-7,9,13-14H,8H2,1-3H3,(H,19,21)(H,22,23)/t13-,14+/m0/s1.
What are the key properties of cis-(1S,3R)-2,2-dimethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
cis-(1S,3R)-2,2-dimethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 328.37 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-2,2-dimethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 122065712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).