trans-ethyl (1S,2S)-2-[4-(5-bromo-2-cyclopropyl-1,3-oxazol-4-yl)phenyl]cyclopropane-1-carboxylate

C18H18BrNO3 — CID 66873112

IUPACtrans-ethyl (1S,2S)-2-[4-(5-bromo-2-cyclopropyl-1,3-oxazol-4-yl)phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1c1ccc(-c2nc(C3CC3)oc2Br)cc1
InChIInChI=1S/C18H18BrNO3/c1-2-22-18(21)14-9-13(14)10-3-5-11(6-4-10)15-16(19)23-17(20-15)12-7-8-12/h3-6,12-14H,2,7-9H2,1H3/t13-,14+/m1/s1
InChIKeyWKXWXIQCJWWETD-KGLIPLIRSA-N
MW376.25 g/mol
LogP4.65
Rot. Bonds5

About trans-ethyl (1S,2S)-2-[4-(5-bromo-2-cyclopropyl-1,3-oxazol-4-yl)phenyl]cyclopropane-1-carboxylate

trans-ethyl (1S,2S)-2-[4-(5-bromo-2-cyclopropyl-1,3-oxazol-4-yl)phenyl]cyclopropane-1-carboxylate (PubChem CID 66873112) has the molecular formula C18H18BrNO3 and a molecular weight of 376.25 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-[4-(5-bromo-2-cyclopropyl-1,3-oxazol-4-yl)phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-2-[4-(5-bromo-2-cyclopropyl-1,3-oxazol-4-yl)phenyl]cyclopropane-1-carboxylate
PubChem CID66873112
Molecular FormulaC18H18BrNO3
Molecular Weight376.25 g/mol
Exact Mass375.05
IUPAC Nametrans-ethyl (1S,2S)-2-[4-(5-bromo-2-cyclopropyl-1,3-oxazol-4-yl)phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1c1ccc(-c2nc(C3CC3)oc2Br)cc1
InChIInChI=1S/C18H18BrNO3/c1-2-22-18(21)14-9-13(14)10-3-5-11(6-4-10)15-16(19)23-17(20-15)12-7-8-12/h3-6,12-14H,2,7-9H2,1H3/t13-,14+/m1/s1
InChIKeyWKXWXIQCJWWETD-KGLIPLIRSA-N
XLogP4.65
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze trans-ethyl (1S,2S)-2-[4-(5-bromo-2-cyclopropyl-1,3-oxazol-4-yl)phenyl]cyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-[4-(5-bromo-2-cyclopropyl-1,3-oxazol-4-yl)phenyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2S)-2-[4-(5-bromo-2-cyclopropyl-1,3-oxazol-4-yl)phenyl]cyclopropane-1-carboxylate (CID 66873112) is trans-ethyl (1S,2S)-2-[4-(5-bromo-2-cyclopropyl-1,3-oxazol-4-yl)phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2S)-2-[4-(5-bromo-2-cyclopropyl-1,3-oxazol-4-yl)phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2S)-2-[4-(5-bromo-2-cyclopropyl-1,3-oxazol-4-yl)phenyl]cyclopropane-1-carboxylate is CCOC(=O)[C@H]1C[C@@H]1c1ccc(-c2nc(C3CC3)oc2Br)cc1.
What is the InChIKey of trans-ethyl (1S,2S)-2-[4-(5-bromo-2-cyclopropyl-1,3-oxazol-4-yl)phenyl]cyclopropane-1-carboxylate?
The InChIKey is WKXWXIQCJWWETD-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H18BrNO3/c1-2-22-18(21)14-9-13(14)10-3-5-11(6-4-10)15-16(19)23-17(20-15)12-7-8-12/h3-6,12-14H,2,7-9H2,1H3/t13-,14+/m1/s1.
What are the key properties of trans-ethyl (1S,2S)-2-[4-(5-bromo-2-cyclopropyl-1,3-oxazol-4-yl)phenyl]cyclopropane-1-carboxylate?
trans-ethyl (1S,2S)-2-[4-(5-bromo-2-cyclopropyl-1,3-oxazol-4-yl)phenyl]cyclopropane-1-carboxylate has a molecular weight of 376.25 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2S)-2-[4-(5-bromo-2-cyclopropyl-1,3-oxazol-4-yl)phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 66873112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).