ethyl (2R,3R)-1-benzhydryl-3-cyclohexyl-2-methylaziridine-2-carboxylate

C25H31NO2 — CID 135014180

IUPACethyl (2R,3R)-1-benzhydryl-3-cyclohexyl-2-methylaziridine-2-carboxylate
SMILESCCOC(=O)[C@@]1(C)[C@@H](C2CCCCC2)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H31NO2/c1-3-28-24(27)25(2)23(21-17-11-6-12-18-21)26(25)22(19-13-7-4-8-14-19)20-15-9-5-10-16-20/h4-5,7-10,13-16,21-23H,3,6,11-12,17-18H2,1-2H3/t23-,25-,26?/m1/s1
InChIKeyBGDLOFZNKFEOJR-VVTDDVKJSA-N
MW377.53 g/mol
LogP5.36
Rot. Bonds6

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

ethyl (2R,3R)-1-benzhydryl-3-cyclohexyl-2-methylaziridine-2-carboxylate (PubChem CID 135014180) has the molecular formula C25H31NO2 and a molecular weight of 377.53 g/mol. Its IUPAC name is ethyl (2R,3R)-1-benzhydryl-3-cyclohexyl-2-methylaziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-1-benzhydryl-3-cyclohexyl-2-methylaziridine-2-carboxylate
PubChem CID135014180
Molecular FormulaC25H31NO2
Molecular Weight377.53 g/mol
Exact Mass377.24
IUPAC Nameethyl (2R,3R)-1-benzhydryl-3-cyclohexyl-2-methylaziridine-2-carboxylate
SMILESCCOC(=O)[C@@]1(C)[C@@H](C2CCCCC2)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H31NO2/c1-3-28-24(27)25(2)23(21-17-11-6-12-18-21)26(25)22(19-13-7-4-8-14-19)20-15-9-5-10-16-20/h4-5,7-10,13-16,21-23H,3,6,11-12,17-18H2,1-2H3/t23-,25-,26?/m1/s1
InChIKeyBGDLOFZNKFEOJR-VVTDDVKJSA-N
XLogP5.36
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 55.36
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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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-1-benzhydryl-3-cyclohexyl-2-methylaziridine-2-carboxylate?
The IUPAC name of ethyl (2R,3R)-1-benzhydryl-3-cyclohexyl-2-methylaziridine-2-carboxylate (CID 135014180) is ethyl (2R,3R)-1-benzhydryl-3-cyclohexyl-2-methylaziridine-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-1-benzhydryl-3-cyclohexyl-2-methylaziridine-2-carboxylate?
The canonical SMILES for ethyl (2R,3R)-1-benzhydryl-3-cyclohexyl-2-methylaziridine-2-carboxylate is CCOC(=O)[C@@]1(C)[C@@H](C2CCCCC2)N1C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (2R,3R)-1-benzhydryl-3-cyclohexyl-2-methylaziridine-2-carboxylate?
The InChIKey is BGDLOFZNKFEOJR-VVTDDVKJSA-N. The full InChI is InChI=1S/C25H31NO2/c1-3-28-24(27)25(2)23(21-17-11-6-12-18-21)26(25)22(19-13-7-4-8-14-19)20-15-9-5-10-16-20/h4-5,7-10,13-16,21-23H,3,6,11-12,17-18H2,1-2H3/t23-,25-,26?/m1/s1.
What are the key properties of ethyl (2R,3R)-1-benzhydryl-3-cyclohexyl-2-methylaziridine-2-carboxylate?
ethyl (2R,3R)-1-benzhydryl-3-cyclohexyl-2-methylaziridine-2-carboxylate has a molecular weight of 377.53 g/mol, XLogP of 5.36, 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-cyclohexyl-2-methylaziridine-2-carboxylate is sourced from PubChem (CID 135014180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).