propan-2-yl (2S,3R)-3-[(E)-1-phenylprop-1-en-2-yl]oxirane-2-carboxylate

C15H18O3 — CID 102157745

IUPACpropan-2-yl (2S,3R)-3-[(E)-1-phenylprop-1-en-2-yl]oxirane-2-carboxylate
SMILESC/C(=C\c1ccccc1)[C@H]1O[C@@H]1C(=O)OC(C)C
InChIInChI=1S/C15H18O3/c1-10(2)17-15(16)14-13(18-14)11(3)9-12-7-5-4-6-8-12/h4-10,13-14H,1-3H3/b11-9+/t13-,14+/m1/s1
InChIKeyXDGDXIUFCRASLR-CACDNMLQSA-N
MW246.31 g/mol
LogP2.81
Rot. Bonds4

About propan-2-yl (2S,3R)-3-[(E)-1-phenylprop-1-en-2-yl]oxirane-2-carboxylate

propan-2-yl (2S,3R)-3-[(E)-1-phenylprop-1-en-2-yl]oxirane-2-carboxylate (PubChem CID 102157745) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is propan-2-yl (2S,3R)-3-[(E)-1-phenylprop-1-en-2-yl]oxirane-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2S,3R)-3-[(E)-1-phenylprop-1-en-2-yl]oxirane-2-carboxylate
PubChem CID102157745
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Namepropan-2-yl (2S,3R)-3-[(E)-1-phenylprop-1-en-2-yl]oxirane-2-carboxylate
SMILESC/C(=C\c1ccccc1)[C@H]1O[C@@H]1C(=O)OC(C)C
InChIInChI=1S/C15H18O3/c1-10(2)17-15(16)14-13(18-14)11(3)9-12-7-5-4-6-8-12/h4-10,13-14H,1-3H3/b11-9+/t13-,14+/m1/s1
InChIKeyXDGDXIUFCRASLR-CACDNMLQSA-N
XLogP2.81
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze propan-2-yl (2S,3R)-3-[(E)-1-phenylprop-1-en-2-yl]oxirane-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl (2S,3S,6S)-3-methyl-2-[(E)-1-phenylprop-1-en-2-yl]-3,6-dihydro-2H-pyran-6-carboxylate
CID 15441280
dipropan-2-yl 2,3-dihydro-1,4-benzodioxine-2,3-dicarboxylate
CID 141457088
(2R)-2-[(E)-1-phenylprop-1-en-2-yl]oxirane
CID 178197611
[(2R)-3-methyl-4-phenylbut-3-en-2-yl] acetate
CID 57372595
propan-2-yl (2R,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 11107343
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7555096
dimethyl-(2-phenyl-1-propan-2-yloxyethenyl)silane
CID 154083413
[(Z)-3-chloro-4-phenylbut-3-en-2-yl] acetate
CID 10823055
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284785
propan-2-yl 1-[(E)-3-phenylprop-2-enoyl]aziridine-2-carboxylate
CID 10945148
propan-2-yl (2S,4S)-2-phenyl-1,3-thiazolidin-3-ium-4-carboxylate
CID 7412520
2-hydroxypropyl 2-methyl-3-phenylprop-2-enoate
CID 175381325

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S,3R)-3-[(E)-1-phenylprop-1-en-2-yl]oxirane-2-carboxylate?
The IUPAC name of propan-2-yl (2S,3R)-3-[(E)-1-phenylprop-1-en-2-yl]oxirane-2-carboxylate (CID 102157745) is propan-2-yl (2S,3R)-3-[(E)-1-phenylprop-1-en-2-yl]oxirane-2-carboxylate.
What is the SMILES notation for propan-2-yl (2S,3R)-3-[(E)-1-phenylprop-1-en-2-yl]oxirane-2-carboxylate?
The canonical SMILES for propan-2-yl (2S,3R)-3-[(E)-1-phenylprop-1-en-2-yl]oxirane-2-carboxylate is C/C(=C\c1ccccc1)[C@H]1O[C@@H]1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S,3R)-3-[(E)-1-phenylprop-1-en-2-yl]oxirane-2-carboxylate?
The InChIKey is XDGDXIUFCRASLR-CACDNMLQSA-N. The full InChI is InChI=1S/C15H18O3/c1-10(2)17-15(16)14-13(18-14)11(3)9-12-7-5-4-6-8-12/h4-10,13-14H,1-3H3/b11-9+/t13-,14+/m1/s1.
What are the key properties of propan-2-yl (2S,3R)-3-[(E)-1-phenylprop-1-en-2-yl]oxirane-2-carboxylate?
propan-2-yl (2S,3R)-3-[(E)-1-phenylprop-1-en-2-yl]oxirane-2-carboxylate has a molecular weight of 246.31 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S,3R)-3-[(E)-1-phenylprop-1-en-2-yl]oxirane-2-carboxylate is sourced from PubChem (CID 102157745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).