ethyl (2R,3R)-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-3-phenylaziridine-2-carboxylate

C22H23NO4 — CID 101478832

IUPACethyl (2R,3R)-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-3-phenylaziridine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](c2ccccc2)N1/C(C)=C/C(=O)OCc1ccccc1
InChIInChI=1S/C22H23NO4/c1-3-26-22(25)21-20(18-12-8-5-9-13-18)23(21)16(2)14-19(24)27-15-17-10-6-4-7-11-17/h4-14,20-21H,3,15H2,1-2H3/b16-14+/t20-,21-,23?/m1/s1
InChIKeyFBPQSCAPWASVGY-QWUKVFJSSA-N
MW365.43 g/mol
LogP3.62
Rot. Bonds7

About ethyl (2R,3R)-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-3-phenylaziridine-2-carboxylate

ethyl (2R,3R)-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-3-phenylaziridine-2-carboxylate (PubChem CID 101478832) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is ethyl (2R,3R)-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-3-phenylaziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-3-phenylaziridine-2-carboxylate
PubChem CID101478832
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Nameethyl (2R,3R)-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-3-phenylaziridine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](c2ccccc2)N1/C(C)=C/C(=O)OCc1ccccc1
InChIInChI=1S/C22H23NO4/c1-3-26-22(25)21-20(18-12-8-5-9-13-18)23(21)16(2)14-19(24)27-15-17-10-6-4-7-11-17/h4-14,20-21H,3,15H2,1-2H3/b16-14+/t20-,21-,23?/m1/s1
InChIKeyFBPQSCAPWASVGY-QWUKVFJSSA-N
XLogP3.62
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2R,3R)-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-3-phenylaziridine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-Dibenzylamino-3-phenyl-propionic acid benzyl ester
CID 375616
methyl (4S)-3-(2-ethoxy-2-oxoethyl)-1-ethyl-6-methyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate
CID 16745559
ethyl (E)-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoate
CID 45139563
Methyl 1-benzyl-3-phenylaziridine-2-carboxylate
CID 15749601
Benzyl N,N-dibenzyl-L-phenylalaninate
CID 10928230
methyl 1-[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]aziridine-2-carboxylate
CID 44405724
methyl 1-[(2S)-3-methyl-1-oxo-1-phenylmethoxypentan-2-yl]aziridine-2-carboxylate
CID 44405728
Benzyl 1,3,6-trimethyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2794054
methyl 3-(2-ethoxy-2-oxoethyl)-1-ethyl-6-methyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate
CID 49858789
2-[Benzyl(methyl)amino]ethyl benzoate
CID 48918
Ethyl 1-benzyl-2-fluoro-3-phenylaziridine-2-carboxylate
CID 102424897
Ethyl 1-benzyl-2-fluoro-3-(2-phenylethyl)aziridine-2-carboxylate
CID 135062486

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-3-phenylaziridine-2-carboxylate?
The IUPAC name of ethyl (2R,3R)-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-3-phenylaziridine-2-carboxylate (CID 101478832) is ethyl (2R,3R)-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-3-phenylaziridine-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-3-phenylaziridine-2-carboxylate?
The canonical SMILES for ethyl (2R,3R)-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-3-phenylaziridine-2-carboxylate is CCOC(=O)[C@H]1[C@@H](c2ccccc2)N1/C(C)=C/C(=O)OCc1ccccc1.
What is the InChIKey of ethyl (2R,3R)-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-3-phenylaziridine-2-carboxylate?
The InChIKey is FBPQSCAPWASVGY-QWUKVFJSSA-N. The full InChI is InChI=1S/C22H23NO4/c1-3-26-22(25)21-20(18-12-8-5-9-13-18)23(21)16(2)14-19(24)27-15-17-10-6-4-7-11-17/h4-14,20-21H,3,15H2,1-2H3/b16-14+/t20-,21-,23?/m1/s1.
What are the key properties of ethyl (2R,3R)-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-3-phenylaziridine-2-carboxylate?
ethyl (2R,3R)-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-3-phenylaziridine-2-carboxylate has a molecular weight of 365.43 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-3-phenylaziridine-2-carboxylate is sourced from PubChem (CID 101478832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).