ethyl (2S,3R)-1-benzhydryl-3-tert-butyl-2-(methoxymethyl)aziridine-2-carboxylate

C24H31NO3 — CID 135014181

IUPACethyl (2S,3R)-1-benzhydryl-3-tert-butyl-2-(methoxymethyl)aziridine-2-carboxylate
SMILESCCOC(=O)[C@@]1(COC)[C@@H](C(C)(C)C)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H31NO3/c1-6-28-22(26)24(17-27-5)21(23(2,3)4)25(24)20(18-13-9-7-10-14-18)19-15-11-8-12-16-19/h7-16,20-21H,6,17H2,1-5H3/t21-,24-,25?/m1/s1
InChIKeyBMSKEAZBSPRQDP-DGNMCFHJSA-N
MW381.52 g/mol
LogP4.45
Rot. Bonds7

About ethyl (2S,3R)-1-benzhydryl-3-tert-butyl-2-(methoxymethyl)aziridine-2-carboxylate

ethyl (2S,3R)-1-benzhydryl-3-tert-butyl-2-(methoxymethyl)aziridine-2-carboxylate (PubChem CID 135014181) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is ethyl (2S,3R)-1-benzhydryl-3-tert-butyl-2-(methoxymethyl)aziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-1-benzhydryl-3-tert-butyl-2-(methoxymethyl)aziridine-2-carboxylate
PubChem CID135014181
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Nameethyl (2S,3R)-1-benzhydryl-3-tert-butyl-2-(methoxymethyl)aziridine-2-carboxylate
SMILESCCOC(=O)[C@@]1(COC)[C@@H](C(C)(C)C)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H31NO3/c1-6-28-22(26)24(17-27-5)21(23(2,3)4)25(24)20(18-13-9-7-10-14-18)19-15-11-8-12-16-19/h7-16,20-21H,6,17H2,1-5H3/t21-,24-,25?/m1/s1
InChIKeyBMSKEAZBSPRQDP-DGNMCFHJSA-N
XLogP4.45
TPSA38.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S,3R)-1-benzhydryl-2-[hydroxy(phenyl)methyl]-3-phenylaziridine-2-carboxylate
CID 11719618
ethyl (2R,3R)-1-benzhydryl-3-cyclohexyl-2-methylaziridine-2-carboxylate
CID 135014180
ethyl (2R,3R)-1-benzhydryl-2-methyl-3-naphthalen-2-ylaziridine-2-carboxylate
CID 135014178
ethyl (2S)-3,3-dimethyl-2-phenylbutanoate
CID 66805498
ethyl 2-[(3-amino-3-phenylpropanoyl)amino]-2-methylpropanoate
CID 119951175
ethyl 1-benzhydrylazetidine-3-carboxylate
CID 3300764
ethyl (2S)-1-benzhydryl-2-[(2R)-1-benzhydrylaziridine-2-carbonyl]aziridine-2-carboxylate
CID 135013623
ethyl 4-(4-benzhydrylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 34292601
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
ethyl 2-(3,3-dimethylbutoxy)-2-phenylacetate
CID 106676840
diethyl 2,2-bis(3,3-dimethyl-2-oxo-1-phenylbutyl)propanedioate
CID 57350685

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-1-benzhydryl-3-tert-butyl-2-(methoxymethyl)aziridine-2-carboxylate?
The IUPAC name of ethyl (2S,3R)-1-benzhydryl-3-tert-butyl-2-(methoxymethyl)aziridine-2-carboxylate (CID 135014181) is ethyl (2S,3R)-1-benzhydryl-3-tert-butyl-2-(methoxymethyl)aziridine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-1-benzhydryl-3-tert-butyl-2-(methoxymethyl)aziridine-2-carboxylate?
The canonical SMILES for ethyl (2S,3R)-1-benzhydryl-3-tert-butyl-2-(methoxymethyl)aziridine-2-carboxylate is CCOC(=O)[C@@]1(COC)[C@@H](C(C)(C)C)N1C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (2S,3R)-1-benzhydryl-3-tert-butyl-2-(methoxymethyl)aziridine-2-carboxylate?
The InChIKey is BMSKEAZBSPRQDP-DGNMCFHJSA-N. The full InChI is InChI=1S/C24H31NO3/c1-6-28-22(26)24(17-27-5)21(23(2,3)4)25(24)20(18-13-9-7-10-14-18)19-15-11-8-12-16-19/h7-16,20-21H,6,17H2,1-5H3/t21-,24-,25?/m1/s1.
What are the key properties of ethyl (2S,3R)-1-benzhydryl-3-tert-butyl-2-(methoxymethyl)aziridine-2-carboxylate?
ethyl (2S,3R)-1-benzhydryl-3-tert-butyl-2-(methoxymethyl)aziridine-2-carboxylate has a molecular weight of 381.52 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-1-benzhydryl-3-tert-butyl-2-(methoxymethyl)aziridine-2-carboxylate is sourced from PubChem (CID 135014181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).