trans-(1S,2S)-2-[4-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]-1-ethylcyclopropane-1-carboxylic acid

C18H19NO3 — CID 66873202

IUPACtrans-(1S,2S)-2-[4-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]-1-ethylcyclopropane-1-carboxylic acid
SMILESCC[C@]1(C(=O)O)C[C@H]1c1ccc(-c2coc(C3CC3)n2)cc1
InChIInChI=1S/C18H19NO3/c1-2-18(17(20)21)9-14(18)11-3-5-12(6-4-11)15-10-22-16(19-15)13-7-8-13/h3-6,10,13-14H,2,7-9H2,1H3,(H,20,21)/t14-,18-/m0/s1
InChIKeyFCWSRHMPEXUURH-KSSFIOAISA-N
MW297.35 g/mol
LogP4.19
Rot. Bonds5

About trans-(1S,2S)-2-[4-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]-1-ethylcyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[4-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]-1-ethylcyclopropane-1-carboxylic acid (PubChem CID 66873202) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is trans-(1S,2S)-2-[4-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]-1-ethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[4-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]-1-ethylcyclopropane-1-carboxylic acid
PubChem CID66873202
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Nametrans-(1S,2S)-2-[4-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]-1-ethylcyclopropane-1-carboxylic acid
SMILESCC[C@]1(C(=O)O)C[C@H]1c1ccc(-c2coc(C3CC3)n2)cc1
InChIInChI=1S/C18H19NO3/c1-2-18(17(20)21)9-14(18)11-3-5-12(6-4-11)15-10-22-16(19-15)13-7-8-13/h3-6,10,13-14H,2,7-9H2,1H3,(H,20,21)/t14-,18-/m0/s1
InChIKeyFCWSRHMPEXUURH-KSSFIOAISA-N
XLogP4.19
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[4-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]-1-ethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[4-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]-1-ethylcyclopropane-1-carboxylic acid (CID 66873202) is trans-(1S,2S)-2-[4-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]-1-ethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[4-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]-1-ethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[4-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]-1-ethylcyclopropane-1-carboxylic acid is CC[C@]1(C(=O)O)C[C@H]1c1ccc(-c2coc(C3CC3)n2)cc1.
What is the InChIKey of trans-(1S,2S)-2-[4-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]-1-ethylcyclopropane-1-carboxylic acid?
The InChIKey is FCWSRHMPEXUURH-KSSFIOAISA-N. The full InChI is InChI=1S/C18H19NO3/c1-2-18(17(20)21)9-14(18)11-3-5-12(6-4-11)15-10-22-16(19-15)13-7-8-13/h3-6,10,13-14H,2,7-9H2,1H3,(H,20,21)/t14-,18-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[4-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]-1-ethylcyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[4-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]-1-ethylcyclopropane-1-carboxylic acid has a molecular weight of 297.35 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[4-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]-1-ethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 66873202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).