4-chloro-N-[(2R)-3-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-oxooxetan-3-yl]butanamide

C₁₅H₂₂ClNO₄ — CID 89203541

About 4-chloro-N-[(2R)-3-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-oxooxetan-3-yl]butanamide

4-chloro-N-[(2R)-3-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-oxooxetan-3-yl]butanamide (PubChem CID 89203541) has the molecular formula C₁₅H₂₂ClNO₄ and a molecular weight of 315.80 g/mol. Its IUPAC name is 4-chloro-N-[(2R)-3-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-oxooxetan-3-yl]butanamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(2R)-3-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-oxooxetan-3-yl]butanamide
• PubChem CID: 89203541
• Molecular Formula: C₁₅H₂₂ClNO₄
• Molecular Weight: 315.80 g/mol
• Exact Mass: 315.12
• IUPAC Name: 4-chloro-N-[(2R)-3-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-oxooxetan-3-yl]butanamide
• SMILES: C[C@H]1OC(=O)C1(NC(=O)CCCCl)[C@@H](O)[C@@H]1C=CCCC1
• InChI: InChI=1S/C15H22ClNO4/c1-10-15(14(20)21-10,17-12(18)8-5-9-16)13(19)11-6-3-2-4-7-11/h3,6,10-11,13,19H,2,4-5,7-9H2,1H3,(H,17,18)/t10-,11-,13+,15?/m1/s1
• InChIKey: UBIDIEKYXYKJKZ-FXPLHMFVSA-N
• XLogP: 1.52
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• 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': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2R)-3-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-oxooxetan-3-yl]butanamide?

The IUPAC name of 4-chloro-N-[(2R)-3-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-oxooxetan-3-yl]butanamide (CID 89203541) is 4-chloro-N-[(2R)-3-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-oxooxetan-3-yl]butanamide.

What is the SMILES notation for 4-chloro-N-[(2R)-3-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-oxooxetan-3-yl]butanamide?

The canonical SMILES for 4-chloro-N-[(2R)-3-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-oxooxetan-3-yl]butanamide is C[C@H]1OC(=O)C1(NC(=O)CCCCl)[C@@H](O)[C@@H]1C=CCCC1.

What is the InChIKey of 4-chloro-N-[(2R)-3-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-oxooxetan-3-yl]butanamide?

The InChIKey is UBIDIEKYXYKJKZ-FXPLHMFVSA-N. The full InChI is InChI=1S/C15H22ClNO4/c1-10-15(14(20)21-10,17-12(18)8-5-9-16)13(19)11-6-3-2-4-7-11/h3,6,10-11,13,19H,2,4-5,7-9H2,1H3,(H,17,18)/t10-,11-,13+,15?/m1/s1.

What are the key properties of 4-chloro-N-[(2R)-3-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-oxooxetan-3-yl]butanamide?

4-chloro-N-[(2R)-3-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-oxooxetan-3-yl]butanamide has a molecular weight of 315.80 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(2R)-3-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-oxooxetan-3-yl]butanamide is sourced from PubChem (CID 89203541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 89203541 — identifiers, structure, computed properties (public domain)

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