ethyl (2S,3R)-3-phenyl-1-[(3,4,5-trimethoxyphenyl)methyl]aziridine-2-carboxylate

C21H25NO5 — CID 101426746

IUPACethyl (2S,3R)-3-phenyl-1-[(3,4,5-trimethoxyphenyl)methyl]aziridine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2)N1Cc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H25NO5/c1-5-27-21(23)19-18(15-9-7-6-8-10-15)22(19)13-14-11-16(24-2)20(26-4)17(12-14)25-3/h6-12,18-19H,5,13H2,1-4H3/t18-,19+,22?/m1/s1
InChIKeyCGCACGCSEYARAK-DKPCLATOSA-N
MW371.43 g/mol
LogP3.20
Rot. Bonds8

About ethyl (2S,3R)-3-phenyl-1-[(3,4,5-trimethoxyphenyl)methyl]aziridine-2-carboxylate

ethyl (2S,3R)-3-phenyl-1-[(3,4,5-trimethoxyphenyl)methyl]aziridine-2-carboxylate (PubChem CID 101426746) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is ethyl (2S,3R)-3-phenyl-1-[(3,4,5-trimethoxyphenyl)methyl]aziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-phenyl-1-[(3,4,5-trimethoxyphenyl)methyl]aziridine-2-carboxylate
PubChem CID101426746
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Nameethyl (2S,3R)-3-phenyl-1-[(3,4,5-trimethoxyphenyl)methyl]aziridine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2)N1Cc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H25NO5/c1-5-27-21(23)19-18(15-9-7-6-8-10-15)22(19)13-14-11-16(24-2)20(26-4)17(12-14)25-3/h6-12,18-19H,5,13H2,1-4H3/t18-,19+,22?/m1/s1
InChIKeyCGCACGCSEYARAK-DKPCLATOSA-N
XLogP3.20
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 12064962
ethyl (2S,3R)-1-benzyl-3-(4-methoxyphenyl)aziridine-2-carboxylate
CID 101067614
methyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 23243948
(2S,3S)-1-benzyl-3-ethoxycarbonylaziridine-2-carboxylic acid
CID 139695326
ethyl (2R,3R)-1-(4-methoxyphenyl)-3-phenylaziridine-2-carboxylate
CID 11033818
1-[(2S,3S)-1-benzyl-3-phenylaziridin-2-yl]ethanone
CID 23243955
ethyl (2S,3S)-3-(4-methoxyphenyl)-1-phenylaziridine-2-carboxylate
CID 15761716
2-O-ethyl 3-O-methyl (2S,3S,3aR,9bS)-1-benzyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-2,3-dicarboxylate
CID 101361732
ethyl (2S,3S)-1-[(S)-tert-butylsulfinyl]-3-phenylaziridine-2-carboxylate
CID 53495328
diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591
ethyl 1-[(3,4,5-trimethoxyphenyl)methylamino]-1H-indene-2-carboxylate
CID 123494197
methyl (2S,3R)-1-benzyl-3-(3-nitrophenyl)aziridine-2-carboxylate
CID 12982646

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-phenyl-1-[(3,4,5-trimethoxyphenyl)methyl]aziridine-2-carboxylate?
The IUPAC name of ethyl (2S,3R)-3-phenyl-1-[(3,4,5-trimethoxyphenyl)methyl]aziridine-2-carboxylate (CID 101426746) is ethyl (2S,3R)-3-phenyl-1-[(3,4,5-trimethoxyphenyl)methyl]aziridine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-3-phenyl-1-[(3,4,5-trimethoxyphenyl)methyl]aziridine-2-carboxylate?
The canonical SMILES for ethyl (2S,3R)-3-phenyl-1-[(3,4,5-trimethoxyphenyl)methyl]aziridine-2-carboxylate is CCOC(=O)[C@@H]1[C@@H](c2ccccc2)N1Cc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of ethyl (2S,3R)-3-phenyl-1-[(3,4,5-trimethoxyphenyl)methyl]aziridine-2-carboxylate?
The InChIKey is CGCACGCSEYARAK-DKPCLATOSA-N. The full InChI is InChI=1S/C21H25NO5/c1-5-27-21(23)19-18(15-9-7-6-8-10-15)22(19)13-14-11-16(24-2)20(26-4)17(12-14)25-3/h6-12,18-19H,5,13H2,1-4H3/t18-,19+,22?/m1/s1.
What are the key properties of ethyl (2S,3R)-3-phenyl-1-[(3,4,5-trimethoxyphenyl)methyl]aziridine-2-carboxylate?
ethyl (2S,3R)-3-phenyl-1-[(3,4,5-trimethoxyphenyl)methyl]aziridine-2-carboxylate has a molecular weight of 371.43 g/mol, XLogP of 3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-phenyl-1-[(3,4,5-trimethoxyphenyl)methyl]aziridine-2-carboxylate is sourced from PubChem (CID 101426746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).