ethyl (E)-3-[1-[(1R)-1-phenylethyl]aziridin-2-yl]prop-2-enoate

C15H19NO2 — CID 142709046

IUPACethyl (E)-3-[1-[(1R)-1-phenylethyl]aziridin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/C1CN1[C@H](C)c1ccccc1
InChIInChI=1S/C15H19NO2/c1-3-18-15(17)10-9-14-11-16(14)12(2)13-7-5-4-6-8-13/h4-10,12,14H,3,11H2,1-2H3/b10-9+/t12-,14?,16?/m1/s1
InChIKeySJUTYBNRRKUTJH-XPCVBNEPSA-N
MW245.32 g/mol
LogP2.55
Rot. Bonds5

About ethyl (E)-3-[1-[(1R)-1-phenylethyl]aziridin-2-yl]prop-2-enoate

ethyl (E)-3-[1-[(1R)-1-phenylethyl]aziridin-2-yl]prop-2-enoate (PubChem CID 142709046) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is ethyl (E)-3-[1-[(1R)-1-phenylethyl]aziridin-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[1-[(1R)-1-phenylethyl]aziridin-2-yl]prop-2-enoate
PubChem CID142709046
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Nameethyl (E)-3-[1-[(1R)-1-phenylethyl]aziridin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/C1CN1[C@H](C)c1ccccc1
InChIInChI=1S/C15H19NO2/c1-3-18-15(17)10-9-14-11-16(14)12(2)13-7-5-4-6-8-13/h4-10,12,14H,3,11H2,1-2H3/b10-9+/t12-,14?,16?/m1/s1
InChIKeySJUTYBNRRKUTJH-XPCVBNEPSA-N
XLogP2.55
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.55
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

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ethyl (3S)-3-hydroxy-3-[(2S)-1-[(1S)-1-phenylethyl]aziridin-2-yl]propanoate
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ethyl (3S)-3-hydroxy-3-[(2R)-1-[(1S)-1-phenylethyl]aziridin-2-yl]propanoate
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ethyl (E)-6-bromo-4-phenylhex-2-enoate
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ethyl (E)-3-[(2R)-1-benzylpyrrolidin-2-yl]prop-2-enoate
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ethyl (2S,3R)-3-methyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate
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benzyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate
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ethyl (E)-4-(1-benzhydrylazetidin-3-ylidene)but-2-enoate
CID 86609282
ethyl (2S)-4-methyl-1-[(1R)-1-phenylethyl]-3,6-dihydro-2H-pyridine-2-carboxylate
CID 15697766

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[1-[(1R)-1-phenylethyl]aziridin-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[1-[(1R)-1-phenylethyl]aziridin-2-yl]prop-2-enoate (CID 142709046) is ethyl (E)-3-[1-[(1R)-1-phenylethyl]aziridin-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[1-[(1R)-1-phenylethyl]aziridin-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[1-[(1R)-1-phenylethyl]aziridin-2-yl]prop-2-enoate is CCOC(=O)/C=C/C1CN1[C@H](C)c1ccccc1.
What is the InChIKey of ethyl (E)-3-[1-[(1R)-1-phenylethyl]aziridin-2-yl]prop-2-enoate?
The InChIKey is SJUTYBNRRKUTJH-XPCVBNEPSA-N. The full InChI is InChI=1S/C15H19NO2/c1-3-18-15(17)10-9-14-11-16(14)12(2)13-7-5-4-6-8-13/h4-10,12,14H,3,11H2,1-2H3/b10-9+/t12-,14?,16?/m1/s1.
What are the key properties of ethyl (E)-3-[1-[(1R)-1-phenylethyl]aziridin-2-yl]prop-2-enoate?
ethyl (E)-3-[1-[(1R)-1-phenylethyl]aziridin-2-yl]prop-2-enoate has a molecular weight of 245.32 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[1-[(1R)-1-phenylethyl]aziridin-2-yl]prop-2-enoate is sourced from PubChem (CID 142709046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).