propan-2-yl 1-[(E)-3-phenylprop-2-enoyl]aziridine-2-carboxylate

C15H17NO3 — CID 10945148

IUPACpropan-2-yl 1-[(E)-3-phenylprop-2-enoyl]aziridine-2-carboxylate
SMILESCC(C)OC(=O)C1CN1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C15H17NO3/c1-11(2)19-15(18)13-10-16(13)14(17)9-8-12-6-4-3-5-7-12/h3-9,11,13H,10H2,1-2H3/b9-8+
InChIKeyZIXOPTWRGLZFAH-CMDGGOBGSA-N
MW259.31 g/mol
LogP1.86
Rot. Bonds4

About propan-2-yl 1-[(E)-3-phenylprop-2-enoyl]aziridine-2-carboxylate

propan-2-yl 1-[(E)-3-phenylprop-2-enoyl]aziridine-2-carboxylate (PubChem CID 10945148) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is propan-2-yl 1-[(E)-3-phenylprop-2-enoyl]aziridine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-[(E)-3-phenylprop-2-enoyl]aziridine-2-carboxylate
PubChem CID10945148
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Namepropan-2-yl 1-[(E)-3-phenylprop-2-enoyl]aziridine-2-carboxylate
SMILESCC(C)OC(=O)C1CN1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C15H17NO3/c1-11(2)19-15(18)13-10-16(13)14(17)9-8-12-6-4-3-5-7-12/h3-9,11,13H,10H2,1-2H3/b9-8+
InChIKeyZIXOPTWRGLZFAH-CMDGGOBGSA-N
XLogP1.86
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 3-[(E)-3-phenylprop-2-enoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
CID 42729198
propan-2-yl 2-cyclohexyl-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate
CID 42729782
ethyl 1-(3-phenylprop-2-enoyl)pyrrolidine-2-carboxylate
CID 4266846
(E)-1-[2-(4-methylcyclohexyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 110184789
methyl (2S,4S)-4-(2-fluorophenoxy)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate
CID 99874962
3-methylbutan-2-yl (E)-3-phenylprop-2-enoate
CID 166681148
(1-amino-1-oxopropan-2-yl) 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
CID 46792726
O-propan-2-yl (E)-3-phenylprop-2-enethioate
CID 56930203
N-(1-phenylethyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxamide
CID 86809261
1-(3-aminoazetidin-1-yl)-3-phenylprop-2-en-1-one
CID 77061668
1-(4-cyclopropyl-2-methylpiperazin-1-yl)-3-phenylprop-2-en-1-one
CID 171156673
3-phenyl-1-(3,4,5-trimethoxypiperazin-1-yl)prop-2-en-1-one
CID 67871205

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-[(E)-3-phenylprop-2-enoyl]aziridine-2-carboxylate?
The IUPAC name of propan-2-yl 1-[(E)-3-phenylprop-2-enoyl]aziridine-2-carboxylate (CID 10945148) is propan-2-yl 1-[(E)-3-phenylprop-2-enoyl]aziridine-2-carboxylate.
What is the SMILES notation for propan-2-yl 1-[(E)-3-phenylprop-2-enoyl]aziridine-2-carboxylate?
The canonical SMILES for propan-2-yl 1-[(E)-3-phenylprop-2-enoyl]aziridine-2-carboxylate is CC(C)OC(=O)C1CN1C(=O)/C=C/c1ccccc1.
What is the InChIKey of propan-2-yl 1-[(E)-3-phenylprop-2-enoyl]aziridine-2-carboxylate?
The InChIKey is ZIXOPTWRGLZFAH-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H17NO3/c1-11(2)19-15(18)13-10-16(13)14(17)9-8-12-6-4-3-5-7-12/h3-9,11,13H,10H2,1-2H3/b9-8+.
What are the key properties of propan-2-yl 1-[(E)-3-phenylprop-2-enoyl]aziridine-2-carboxylate?
propan-2-yl 1-[(E)-3-phenylprop-2-enoyl]aziridine-2-carboxylate has a molecular weight of 259.31 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-[(E)-3-phenylprop-2-enoyl]aziridine-2-carboxylate is sourced from PubChem (CID 10945148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).