methyl (E)-3-[(2R)-1-[(4-methoxyphenyl)-diphenylmethyl]aziridin-2-yl]prop-2-enoate

C26H25NO3 — CID 10023867

IUPACmethyl (E)-3-[(2R)-1-[(4-methoxyphenyl)-diphenylmethyl]aziridin-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@@H]1CN1C(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C26H25NO3/c1-29-24-16-13-22(14-17-24)26(20-9-5-3-6-10-20,21-11-7-4-8-12-21)27-19-23(27)15-18-25(28)30-2/h3-18,23H,19H2,1-2H3/b18-15+/t23-,27?/m1/s1
InChIKeyYWPXNYCGOMYUGH-DARYESJDSA-N
MW399.49 g/mol
LogP4.40
Rot. Bonds7

About methyl (E)-3-[(2R)-1-[(4-methoxyphenyl)-diphenylmethyl]aziridin-2-yl]prop-2-enoate

methyl (E)-3-[(2R)-1-[(4-methoxyphenyl)-diphenylmethyl]aziridin-2-yl]prop-2-enoate (PubChem CID 10023867) has the molecular formula C26H25NO3 and a molecular weight of 399.49 g/mol. Its IUPAC name is methyl (E)-3-[(2R)-1-[(4-methoxyphenyl)-diphenylmethyl]aziridin-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(2R)-1-[(4-methoxyphenyl)-diphenylmethyl]aziridin-2-yl]prop-2-enoate
PubChem CID10023867
Molecular FormulaC26H25NO3
Molecular Weight399.49 g/mol
Exact Mass399.18
IUPAC Namemethyl (E)-3-[(2R)-1-[(4-methoxyphenyl)-diphenylmethyl]aziridin-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@@H]1CN1C(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C26H25NO3/c1-29-24-16-13-22(14-17-24)26(20-9-5-3-6-10-20,21-11-7-4-8-12-21)27-19-23(27)15-18-25(28)30-2/h3-18,23H,19H2,1-2H3/b18-15+/t23-,27?/m1/s1
InChIKeyYWPXNYCGOMYUGH-DARYESJDSA-N
XLogP4.40
TPSA38.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(2R)-1-[(4-methoxyphenyl)-diphenylmethyl]aziridin-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(2R)-1-[(4-methoxyphenyl)-diphenylmethyl]aziridin-2-yl]prop-2-enoate (CID 10023867) is methyl (E)-3-[(2R)-1-[(4-methoxyphenyl)-diphenylmethyl]aziridin-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(2R)-1-[(4-methoxyphenyl)-diphenylmethyl]aziridin-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(2R)-1-[(4-methoxyphenyl)-diphenylmethyl]aziridin-2-yl]prop-2-enoate is COC(=O)/C=C/[C@@H]1CN1C(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1.
What is the InChIKey of methyl (E)-3-[(2R)-1-[(4-methoxyphenyl)-diphenylmethyl]aziridin-2-yl]prop-2-enoate?
The InChIKey is YWPXNYCGOMYUGH-DARYESJDSA-N. The full InChI is InChI=1S/C26H25NO3/c1-29-24-16-13-22(14-17-24)26(20-9-5-3-6-10-20,21-11-7-4-8-12-21)27-19-23(27)15-18-25(28)30-2/h3-18,23H,19H2,1-2H3/b18-15+/t23-,27?/m1/s1.
What are the key properties of methyl (E)-3-[(2R)-1-[(4-methoxyphenyl)-diphenylmethyl]aziridin-2-yl]prop-2-enoate?
methyl (E)-3-[(2R)-1-[(4-methoxyphenyl)-diphenylmethyl]aziridin-2-yl]prop-2-enoate has a molecular weight of 399.49 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(2R)-1-[(4-methoxyphenyl)-diphenylmethyl]aziridin-2-yl]prop-2-enoate is sourced from PubChem (CID 10023867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).