6-(2-chloroethyl)-3-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-3-ethylmorpholine-2,5-dione

C₁₅H₂₂ClNO₄ — CID 70319246

About 6-(2-chloroethyl)-3-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-3-ethylmorpholine-2,5-dione

6-(2-chloroethyl)-3-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-3-ethylmorpholine-2,5-dione (PubChem CID 70319246) has the molecular formula C₁₅H₂₂ClNO₄ and a molecular weight of 315.80 g/mol. Its IUPAC name is 6-(2-chloroethyl)-3-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-3-ethylmorpholine-2,5-dione.

Molecular Properties

• Compound Name: 6-(2-chloroethyl)-3-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-3-ethylmorpholine-2,5-dione
• PubChem CID: 70319246
• Molecular Formula: C₁₅H₂₂ClNO₄
• Molecular Weight: 315.80 g/mol
• Exact Mass: 315.12
• IUPAC Name: 6-(2-chloroethyl)-3-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-3-ethylmorpholine-2,5-dione
• SMILES: CCC1([C@@H](O)C2C=CCCC2)NC(=O)C(CCCl)OC1=O
• InChI: InChI=1S/C15H22ClNO4/c1-2-15(12(18)10-6-4-3-5-7-10)14(20)21-11(8-9-16)13(19)17-15/h4,6,10-12,18H,2-3,5,7-9H2,1H3,(H,17,19)/t10?,11?,12-,15?/m0/s1
• InChIKey: RSGOPKVWYJEOJF-WAQQSHLVSA-N
• XLogP: 1.52
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	315.80
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloroethyl)-3-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-3-ethylmorpholine-2,5-dione?

The IUPAC name of 6-(2-chloroethyl)-3-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-3-ethylmorpholine-2,5-dione (CID 70319246) is 6-(2-chloroethyl)-3-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-3-ethylmorpholine-2,5-dione.

What is the SMILES notation for 6-(2-chloroethyl)-3-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-3-ethylmorpholine-2,5-dione?

The canonical SMILES for 6-(2-chloroethyl)-3-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-3-ethylmorpholine-2,5-dione is CCC1([C@@H](O)C2C=CCCC2)NC(=O)C(CCCl)OC1=O.

What is the InChIKey of 6-(2-chloroethyl)-3-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-3-ethylmorpholine-2,5-dione?

The InChIKey is RSGOPKVWYJEOJF-WAQQSHLVSA-N. The full InChI is InChI=1S/C15H22ClNO4/c1-2-15(12(18)10-6-4-3-5-7-10)14(20)21-11(8-9-16)13(19)17-15/h4,6,10-12,18H,2-3,5,7-9H2,1H3,(H,17,19)/t10?,11?,12-,15?/m0/s1.

What are the key properties of 6-(2-chloroethyl)-3-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-3-ethylmorpholine-2,5-dione?

6-(2-chloroethyl)-3-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-3-ethylmorpholine-2,5-dione has a molecular weight of 315.80 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloroethyl)-3-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-3-ethylmorpholine-2,5-dione is sourced from PubChem (CID 70319246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 70319246 — identifiers, structure, computed properties (public domain)

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