3-cyclohexylpentan-3-yl 2-(2-methylprop-2-enyl)aziridine-2-carboxylate;ethane

C20H37NO2 — CID 144578072

IUPAC3-cyclohexylpentan-3-yl 2-(2-methylprop-2-enyl)aziridine-2-carboxylate;ethane
SMILESC=C(C)CC1(C(=O)OC(CC)(CC)C2CCCCC2)CN1.CC
InChIInChI=1S/C18H31NO2.C2H6/c1-5-18(6-2,15-10-8-7-9-11-15)21-16(20)17(13-19-17)12-14(3)4;1-2/h15,19H,3,5-13H2,1-2,4H3;1-2H3
InChIKeyQHDDSUWAKXABKM-UHFFFAOYSA-N
MW323.52 g/mol
LogP5.00
Rot. Bonds7

About 3-cyclohexylpentan-3-yl 2-(2-methylprop-2-enyl)aziridine-2-carboxylate;ethane

3-cyclohexylpentan-3-yl 2-(2-methylprop-2-enyl)aziridine-2-carboxylate;ethane (PubChem CID 144578072) has the molecular formula C20H37NO2 and a molecular weight of 323.52 g/mol. Its IUPAC name is 3-cyclohexylpentan-3-yl 2-(2-methylprop-2-enyl)aziridine-2-carboxylate;ethane.

Molecular Properties

Compound Name3-cyclohexylpentan-3-yl 2-(2-methylprop-2-enyl)aziridine-2-carboxylate;ethane
PubChem CID144578072
Molecular FormulaC20H37NO2
Molecular Weight323.52 g/mol
Exact Mass323.28
IUPAC Name3-cyclohexylpentan-3-yl 2-(2-methylprop-2-enyl)aziridine-2-carboxylate;ethane
SMILESC=C(C)CC1(C(=O)OC(CC)(CC)C2CCCCC2)CN1.CC
InChIInChI=1S/C18H31NO2.C2H6/c1-5-18(6-2,15-10-8-7-9-11-15)21-16(20)17(13-19-17)12-14(3)4;1-2/h15,19H,3,5-13H2,1-2,4H3;1-2H3
InChIKeyQHDDSUWAKXABKM-UHFFFAOYSA-N
XLogP5.00
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.52
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexylpentan-3-yl 2-(2-methylprop-2-enyl)aziridine-2-carboxylate;ethane?
The IUPAC name of 3-cyclohexylpentan-3-yl 2-(2-methylprop-2-enyl)aziridine-2-carboxylate;ethane (CID 144578072) is 3-cyclohexylpentan-3-yl 2-(2-methylprop-2-enyl)aziridine-2-carboxylate;ethane.
What is the SMILES notation for 3-cyclohexylpentan-3-yl 2-(2-methylprop-2-enyl)aziridine-2-carboxylate;ethane?
The canonical SMILES for 3-cyclohexylpentan-3-yl 2-(2-methylprop-2-enyl)aziridine-2-carboxylate;ethane is C=C(C)CC1(C(=O)OC(CC)(CC)C2CCCCC2)CN1.CC.
What is the InChIKey of 3-cyclohexylpentan-3-yl 2-(2-methylprop-2-enyl)aziridine-2-carboxylate;ethane?
The InChIKey is QHDDSUWAKXABKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2.C2H6/c1-5-18(6-2,15-10-8-7-9-11-15)21-16(20)17(13-19-17)12-14(3)4;1-2/h15,19H,3,5-13H2,1-2,4H3;1-2H3.
What are the key properties of 3-cyclohexylpentan-3-yl 2-(2-methylprop-2-enyl)aziridine-2-carboxylate;ethane?
3-cyclohexylpentan-3-yl 2-(2-methylprop-2-enyl)aziridine-2-carboxylate;ethane has a molecular weight of 323.52 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexylpentan-3-yl 2-(2-methylprop-2-enyl)aziridine-2-carboxylate;ethane is sourced from PubChem (CID 144578072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).