(5-methyl-2-propan-2-ylcyclohexyl) 1-(1-phenylethyl)aziridine-2-carboxylate

C21H31NO2 — CID 3939576

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 1-(1-phenylethyl)aziridine-2-carboxylate
SMILESCC1CCC(C(C)C)C(OC(=O)C2CN2C(C)c2ccccc2)C1
InChIInChI=1S/C21H31NO2/c1-14(2)18-11-10-15(3)12-20(18)24-21(23)19-13-22(19)16(4)17-8-6-5-7-9-17/h5-9,14-16,18-20H,10-13H2,1-4H3
InChIKeyBLLGOPLLCDRJQD-UHFFFAOYSA-N
MW329.48 g/mol
LogP4.44
Rot. Bonds5

About (5-methyl-2-propan-2-ylcyclohexyl) 1-(1-phenylethyl)aziridine-2-carboxylate

(5-methyl-2-propan-2-ylcyclohexyl) 1-(1-phenylethyl)aziridine-2-carboxylate (PubChem CID 3939576) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 1-(1-phenylethyl)aziridine-2-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 1-(1-phenylethyl)aziridine-2-carboxylate
PubChem CID3939576
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 1-(1-phenylethyl)aziridine-2-carboxylate
SMILESCC1CCC(C(C)C)C(OC(=O)C2CN2C(C)c2ccccc2)C1
InChIInChI=1S/C21H31NO2/c1-14(2)18-11-10-15(3)12-20(18)24-21(23)19-13-22(19)16(4)17-8-6-5-7-9-17/h5-9,14-16,18-20H,10-13H2,1-4H3
InChIKeyBLLGOPLLCDRJQD-UHFFFAOYSA-N
XLogP4.44
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 54.44
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 (5-methyl-2-propan-2-ylcyclohexyl) 1-(1-phenylethyl)aziridine-2-carboxylate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 1-(1-phenylethyl)aziridine-2-carboxylate (CID 3939576) is (5-methyl-2-propan-2-ylcyclohexyl) 1-(1-phenylethyl)aziridine-2-carboxylate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 1-(1-phenylethyl)aziridine-2-carboxylate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 1-(1-phenylethyl)aziridine-2-carboxylate is CC1CCC(C(C)C)C(OC(=O)C2CN2C(C)c2ccccc2)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 1-(1-phenylethyl)aziridine-2-carboxylate?
The InChIKey is BLLGOPLLCDRJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO2/c1-14(2)18-11-10-15(3)12-20(18)24-21(23)19-13-22(19)16(4)17-8-6-5-7-9-17/h5-9,14-16,18-20H,10-13H2,1-4H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 1-(1-phenylethyl)aziridine-2-carboxylate?
(5-methyl-2-propan-2-ylcyclohexyl) 1-(1-phenylethyl)aziridine-2-carboxylate has a molecular weight of 329.48 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 1-(1-phenylethyl)aziridine-2-carboxylate is sourced from PubChem (CID 3939576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).