2-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

C17H30N2O3S — CID 129446377

IUPAC2-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESCCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C[C@H]1C(C)=CCC[C@@H]1C
InChIInChI=1S/C17H30N2O3S/c1-4-19(10-16-13(2)6-5-7-14(16)3)11-17(20)18-15-8-9-23(21,22)12-15/h6,14-16H,4-5,7-12H2,1-3H3,(H,18,20)/t14-,15+,16-/m0/s1
InChIKeyUISCNGPLOSXQIM-XHSDSOJGSA-N
MW342.51 g/mol
LogP1.60
Rot. Bonds6

About 2-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

2-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 129446377) has the molecular formula C17H30N2O3S and a molecular weight of 342.51 g/mol. Its IUPAC name is 2-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID129446377
Molecular FormulaC17H30N2O3S
Molecular Weight342.51 g/mol
Exact Mass342.20
IUPAC Name2-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESCCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C[C@H]1C(C)=CCC[C@@H]1C
InChIInChI=1S/C17H30N2O3S/c1-4-19(10-16-13(2)6-5-7-14(16)3)11-17(20)18-15-8-9-23(21,22)12-15/h6,14-16H,4-5,7-12H2,1-3H3,(H,18,20)/t14-,15+,16-/m0/s1
InChIKeyUISCNGPLOSXQIM-XHSDSOJGSA-N
XLogP1.60
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (CID 129446377) is 2-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C[C@H]1C(C)=CCC[C@@H]1C.
What is the InChIKey of 2-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is UISCNGPLOSXQIM-XHSDSOJGSA-N. The full InChI is InChI=1S/C17H30N2O3S/c1-4-19(10-16-13(2)6-5-7-14(16)3)11-17(20)18-15-8-9-23(21,22)12-15/h6,14-16H,4-5,7-12H2,1-3H3,(H,18,20)/t14-,15+,16-/m0/s1.
What are the key properties of 2-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
2-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 342.51 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 129446377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).