ethyl (2R,3R)-1-benzhydryl-3-propylaziridine-2-carboxylate

C21H25NO2 — CID 100978811

IUPACethyl (2R,3R)-1-benzhydryl-3-propylaziridine-2-carboxylate
SMILESCCC[C@@H]1[C@H](C(=O)OCC)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25NO2/c1-3-11-18-20(21(23)24-4-2)22(18)19(16-12-7-5-8-13-16)17-14-9-6-10-15-17/h5-10,12-15,18-20H,3-4,11H2,1-2H3/t18-,20-,22?/m1/s1
InChIKeyFMOUIZGXPASHLH-CJHNXZANSA-N
MW323.44 g/mol
LogP4.19
Rot. Bonds7

About ethyl (2R,3R)-1-benzhydryl-3-propylaziridine-2-carboxylate

ethyl (2R,3R)-1-benzhydryl-3-propylaziridine-2-carboxylate (PubChem CID 100978811) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is ethyl (2R,3R)-1-benzhydryl-3-propylaziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-1-benzhydryl-3-propylaziridine-2-carboxylate
PubChem CID100978811
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Nameethyl (2R,3R)-1-benzhydryl-3-propylaziridine-2-carboxylate
SMILESCCC[C@@H]1[C@H](C(=O)OCC)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25NO2/c1-3-11-18-20(21(23)24-4-2)22(18)19(16-12-7-5-8-13-16)17-14-9-6-10-15-17/h5-10,12-15,18-20H,3-4,11H2,1-2H3/t18-,20-,22?/m1/s1
InChIKeyFMOUIZGXPASHLH-CJHNXZANSA-N
XLogP4.19
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.19
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

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Ethyl 1-benzylpiperidine-2-carboxylate
CID 2838690
Ethyl 1-(4-fluorobenzyl)-2-piperidinecarboxylate
CID 2837997
Ethyl 1-(3-fluorobenzyl)-2-piperidinecarboxylate
CID 2838709
Ethyl 1-[2-(trifluoromethyl)benzyl]-2-piperidinecarboxylate
CID 3246748
methyl (2S)-2-(dibenzylamino)-3-(4-methylphenyl)propanoate
CID 168274365
Ethyl 1-(4-biphenylylmethyl)-2-piperidinecarboxylate
CID 2838651
Ethyl-piperidyl-diphenylacetate
CID 226492
Bietamiverine Hydrochloride
CID 72063
Ethyl alpha-phenyl-1-piperidineacetate
CID 202135

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-1-benzhydryl-3-propylaziridine-2-carboxylate?
The IUPAC name of ethyl (2R,3R)-1-benzhydryl-3-propylaziridine-2-carboxylate (CID 100978811) is ethyl (2R,3R)-1-benzhydryl-3-propylaziridine-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-1-benzhydryl-3-propylaziridine-2-carboxylate?
The canonical SMILES for ethyl (2R,3R)-1-benzhydryl-3-propylaziridine-2-carboxylate is CCC[C@@H]1[C@H](C(=O)OCC)N1C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (2R,3R)-1-benzhydryl-3-propylaziridine-2-carboxylate?
The InChIKey is FMOUIZGXPASHLH-CJHNXZANSA-N. The full InChI is InChI=1S/C21H25NO2/c1-3-11-18-20(21(23)24-4-2)22(18)19(16-12-7-5-8-13-16)17-14-9-6-10-15-17/h5-10,12-15,18-20H,3-4,11H2,1-2H3/t18-,20-,22?/m1/s1.
What are the key properties of ethyl (2R,3R)-1-benzhydryl-3-propylaziridine-2-carboxylate?
ethyl (2R,3R)-1-benzhydryl-3-propylaziridine-2-carboxylate has a molecular weight of 323.44 g/mol, XLogP of 4.19, 7 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-3-propylaziridine-2-carboxylate is sourced from PubChem (CID 100978811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).