ethyl (2R,3S)-1-(4-methoxyphenyl)-3-(4-phenylbenzoyl)aziridine-2-carboxylate

C25H23NO4 — CID 101477415

IUPACethyl (2R,3S)-1-(4-methoxyphenyl)-3-(4-phenylbenzoyl)aziridine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](C(=O)c2ccc(-c3ccccc3)cc2)N1c1ccc(OC)cc1
InChIInChI=1S/C25H23NO4/c1-3-30-25(28)23-22(26(23)20-13-15-21(29-2)16-14-20)24(27)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-16,22-23H,3H2,1-2H3/t22-,23+,26?/m0/s1
InChIKeyBLOGWDRGTLENLH-MXKXXCEUSA-N
MW401.46 g/mol
LogP4.37
Rot. Bonds7

About ethyl (2R,3S)-1-(4-methoxyphenyl)-3-(4-phenylbenzoyl)aziridine-2-carboxylate

ethyl (2R,3S)-1-(4-methoxyphenyl)-3-(4-phenylbenzoyl)aziridine-2-carboxylate (PubChem CID 101477415) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is ethyl (2R,3S)-1-(4-methoxyphenyl)-3-(4-phenylbenzoyl)aziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S)-1-(4-methoxyphenyl)-3-(4-phenylbenzoyl)aziridine-2-carboxylate
PubChem CID101477415
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Nameethyl (2R,3S)-1-(4-methoxyphenyl)-3-(4-phenylbenzoyl)aziridine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](C(=O)c2ccc(-c3ccccc3)cc2)N1c1ccc(OC)cc1
InChIInChI=1S/C25H23NO4/c1-3-30-25(28)23-22(26(23)20-13-15-21(29-2)16-14-20)24(27)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-16,22-23H,3H2,1-2H3/t22-,23+,26?/m0/s1
InChIKeyBLOGWDRGTLENLH-MXKXXCEUSA-N
XLogP4.37
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R,3R)-1-(4-methoxyphenyl)-3-phenylaziridine-2-carboxylate
CID 11033818
diethyl (2R,3S)-1-[4-[(2R,3S)-2,3-bis(ethoxycarbonyl)aziridin-1-yl]phenyl]aziridine-2,3-dicarboxylate
CID 53466796
ethyl (2S,3S)-3-(4-methoxyphenyl)-1-phenylaziridine-2-carboxylate
CID 15761716
dimethyl (2S,3S)-1-(4-methoxyphenyl)aziridine-2,3-dicarboxylate
CID 15349099
ethyl (2R,3S)-3-benzyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 135014634
ethyl 3-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxylate
CID 132502510
ethyl (2S,3R)-1-benzyl-3-(4-methoxyphenyl)aziridine-2-carboxylate
CID 101067614
(4-methoxyphenyl)-[(2R,3R)-1-methyl-3-phenylaziridin-2-yl]methanone
CID 6562474
(4-methoxyphenyl)-[4-(4-phenylphenoxy)phenyl]methanone
CID 146206951
ethyl (2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidine-2-carboxylate
CID 11162120
tetraethyl 6,12-bis(4-methoxyphenyl)-3,9-diphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5,7,11-tetracarboxylate
CID 73212305
ethyl (2R,3S)-1-benzamido-3-(4-methoxyphenyl)-5-oxopyrrolidine-2-carboxylate
CID 71581401

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-1-(4-methoxyphenyl)-3-(4-phenylbenzoyl)aziridine-2-carboxylate?
The IUPAC name of ethyl (2R,3S)-1-(4-methoxyphenyl)-3-(4-phenylbenzoyl)aziridine-2-carboxylate (CID 101477415) is ethyl (2R,3S)-1-(4-methoxyphenyl)-3-(4-phenylbenzoyl)aziridine-2-carboxylate.
What is the SMILES notation for ethyl (2R,3S)-1-(4-methoxyphenyl)-3-(4-phenylbenzoyl)aziridine-2-carboxylate?
The canonical SMILES for ethyl (2R,3S)-1-(4-methoxyphenyl)-3-(4-phenylbenzoyl)aziridine-2-carboxylate is CCOC(=O)[C@H]1[C@@H](C(=O)c2ccc(-c3ccccc3)cc2)N1c1ccc(OC)cc1.
What is the InChIKey of ethyl (2R,3S)-1-(4-methoxyphenyl)-3-(4-phenylbenzoyl)aziridine-2-carboxylate?
The InChIKey is BLOGWDRGTLENLH-MXKXXCEUSA-N. The full InChI is InChI=1S/C25H23NO4/c1-3-30-25(28)23-22(26(23)20-13-15-21(29-2)16-14-20)24(27)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-16,22-23H,3H2,1-2H3/t22-,23+,26?/m0/s1.
What are the key properties of ethyl (2R,3S)-1-(4-methoxyphenyl)-3-(4-phenylbenzoyl)aziridine-2-carboxylate?
ethyl (2R,3S)-1-(4-methoxyphenyl)-3-(4-phenylbenzoyl)aziridine-2-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-1-(4-methoxyphenyl)-3-(4-phenylbenzoyl)aziridine-2-carboxylate is sourced from PubChem (CID 101477415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).