ethyl (2R,3R)-1-benzhydryl-2-methyl-3-naphthalen-2-ylaziridine-2-carboxylate

C29H27NO2 — CID 135014178

IUPACethyl (2R,3R)-1-benzhydryl-2-methyl-3-naphthalen-2-ylaziridine-2-carboxylate
SMILESCCOC(=O)[C@@]1(C)[C@@H](c2ccc3ccccc3c2)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H27NO2/c1-3-32-28(31)29(2)27(25-19-18-21-12-10-11-17-24(21)20-25)30(29)26(22-13-6-4-7-14-22)23-15-8-5-9-16-23/h4-20,26-27H,3H2,1-2H3/t27-,29-,30?/m1/s1
InChIKeyCWAZSUJVVOGNLK-MODKJIOJSA-N
MW421.54 g/mol
LogP6.31
Rot. Bonds6

About ethyl (2R,3R)-1-benzhydryl-2-methyl-3-naphthalen-2-ylaziridine-2-carboxylate

ethyl (2R,3R)-1-benzhydryl-2-methyl-3-naphthalen-2-ylaziridine-2-carboxylate (PubChem CID 135014178) has the molecular formula C29H27NO2 and a molecular weight of 421.54 g/mol. Its IUPAC name is ethyl (2R,3R)-1-benzhydryl-2-methyl-3-naphthalen-2-ylaziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-1-benzhydryl-2-methyl-3-naphthalen-2-ylaziridine-2-carboxylate
PubChem CID135014178
Molecular FormulaC29H27NO2
Molecular Weight421.54 g/mol
Exact Mass421.20
IUPAC Nameethyl (2R,3R)-1-benzhydryl-2-methyl-3-naphthalen-2-ylaziridine-2-carboxylate
SMILESCCOC(=O)[C@@]1(C)[C@@H](c2ccc3ccccc3c2)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H27NO2/c1-3-32-28(31)29(2)27(25-19-18-21-12-10-11-17-24(21)20-25)30(29)26(22-13-6-4-7-14-22)23-15-8-5-9-16-23/h4-20,26-27H,3H2,1-2H3/t27-,29-,30?/m1/s1
InChIKeyCWAZSUJVVOGNLK-MODKJIOJSA-N
XLogP6.31
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R,3R)-1-benzhydryl-3-cyclohexyl-2-methylaziridine-2-carboxylate
CID 135014180
ethyl (2S,3R)-1-benzhydryl-2-[hydroxy(phenyl)methyl]-3-phenylaziridine-2-carboxylate
CID 11719618
trans-ethyl (1R,2S)-2-naphthalen-2-yl-1-nitrocyclopropane-1-carboxylate
CID 134842345
diethyl 2,3-dinaphthalen-2-ylbutanedioate
CID 611707
ethyl (2S,3R)-1-benzhydryl-3-tert-butyl-2-(methoxymethyl)aziridine-2-carboxylate
CID 135014181
ethyl [naphthalen-2-yl(phenyl)methyl] carbonate
CID 67900296
cis-ethyl (1S,2R)-2-naphthalen-2-ylcyclopropane-1-carboxylate
CID 15758689
ethyl (1S)-1-(naphthalen-2-ylmethyl)-2-phenylcyclopropane-1-carboxylate
CID 166441673
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279
ethyl 3-naphthalen-2-yl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 170722092
ethyl (3S)-3-hydroxy-3-naphthalen-2-ylpropanoate
CID 13023961
ethyl 3-(1-benzoyloxyethyl)-4-methyl-6-naphthalen-2-yl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 67065422

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-1-benzhydryl-2-methyl-3-naphthalen-2-ylaziridine-2-carboxylate?
The IUPAC name of ethyl (2R,3R)-1-benzhydryl-2-methyl-3-naphthalen-2-ylaziridine-2-carboxylate (CID 135014178) is ethyl (2R,3R)-1-benzhydryl-2-methyl-3-naphthalen-2-ylaziridine-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-1-benzhydryl-2-methyl-3-naphthalen-2-ylaziridine-2-carboxylate?
The canonical SMILES for ethyl (2R,3R)-1-benzhydryl-2-methyl-3-naphthalen-2-ylaziridine-2-carboxylate is CCOC(=O)[C@@]1(C)[C@@H](c2ccc3ccccc3c2)N1C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (2R,3R)-1-benzhydryl-2-methyl-3-naphthalen-2-ylaziridine-2-carboxylate?
The InChIKey is CWAZSUJVVOGNLK-MODKJIOJSA-N. The full InChI is InChI=1S/C29H27NO2/c1-3-32-28(31)29(2)27(25-19-18-21-12-10-11-17-24(21)20-25)30(29)26(22-13-6-4-7-14-22)23-15-8-5-9-16-23/h4-20,26-27H,3H2,1-2H3/t27-,29-,30?/m1/s1.
What are the key properties of ethyl (2R,3R)-1-benzhydryl-2-methyl-3-naphthalen-2-ylaziridine-2-carboxylate?
ethyl (2R,3R)-1-benzhydryl-2-methyl-3-naphthalen-2-ylaziridine-2-carboxylate has a molecular weight of 421.54 g/mol, XLogP of 6.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-1-benzhydryl-2-methyl-3-naphthalen-2-ylaziridine-2-carboxylate is sourced from PubChem (CID 135014178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).