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

C24H29NO2 — CID 11068488

IUPACethyl (2R,3R)-1-benzhydryl-3-cyclohexylaziridine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](C2CCCCC2)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H29NO2/c1-2-27-24(26)23-22(20-16-10-5-11-17-20)25(23)21(18-12-6-3-7-13-18)19-14-8-4-9-15-19/h3-4,6-9,12-15,20-23H,2,5,10-11,16-17H2,1H3/t22-,23-,25?/m1/s1
InChIKeyTTYDIIPHPIAAAK-PSJAQFSKSA-N
MW363.50 g/mol
LogP4.97
Rot. Bonds6

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

ethyl (2R,3R)-1-benzhydryl-3-cyclohexylaziridine-2-carboxylate (PubChem CID 11068488) has the molecular formula C24H29NO2 and a molecular weight of 363.50 g/mol. Its IUPAC name is ethyl (2R,3R)-1-benzhydryl-3-cyclohexylaziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-1-benzhydryl-3-cyclohexylaziridine-2-carboxylate
PubChem CID11068488
Molecular FormulaC24H29NO2
Molecular Weight363.50 g/mol
Exact Mass363.22
IUPAC Nameethyl (2R,3R)-1-benzhydryl-3-cyclohexylaziridine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](C2CCCCC2)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H29NO2/c1-2-27-24(26)23-22(20-16-10-5-11-17-20)25(23)21(18-12-6-3-7-13-18)19-14-8-4-9-15-19/h3-4,6-9,12-15,20-23H,2,5,10-11,16-17H2,1H3/t22-,23-,25?/m1/s1
InChIKeyTTYDIIPHPIAAAK-PSJAQFSKSA-N
XLogP4.97
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.97
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-piperidyl-diphenylacetate
CID 226492
Bietamiverine Hydrochloride
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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-1-benzhydryl-3-cyclohexylaziridine-2-carboxylate?
The IUPAC name of ethyl (2R,3R)-1-benzhydryl-3-cyclohexylaziridine-2-carboxylate (CID 11068488) is ethyl (2R,3R)-1-benzhydryl-3-cyclohexylaziridine-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-1-benzhydryl-3-cyclohexylaziridine-2-carboxylate?
The canonical SMILES for ethyl (2R,3R)-1-benzhydryl-3-cyclohexylaziridine-2-carboxylate is CCOC(=O)[C@H]1[C@@H](C2CCCCC2)N1C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (2R,3R)-1-benzhydryl-3-cyclohexylaziridine-2-carboxylate?
The InChIKey is TTYDIIPHPIAAAK-PSJAQFSKSA-N. The full InChI is InChI=1S/C24H29NO2/c1-2-27-24(26)23-22(20-16-10-5-11-17-20)25(23)21(18-12-6-3-7-13-18)19-14-8-4-9-15-19/h3-4,6-9,12-15,20-23H,2,5,10-11,16-17H2,1H3/t22-,23-,25?/m1/s1.
What are the key properties of ethyl (2R,3R)-1-benzhydryl-3-cyclohexylaziridine-2-carboxylate?
ethyl (2R,3R)-1-benzhydryl-3-cyclohexylaziridine-2-carboxylate has a molecular weight of 363.50 g/mol, XLogP of 4.97, 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-3-cyclohexylaziridine-2-carboxylate is sourced from PubChem (CID 11068488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).