[(S)-cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]carbamic acid

C₁₂H₁₃NO₄ — CID 174543521

About [(S)-cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]carbamic acid

[(S)-cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]carbamic acid (PubChem CID 174543521) has the molecular formula C₁₂H₁₃NO₄ and a molecular weight of 235.24 g/mol. Its IUPAC name is [(S)-cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]carbamic acid.

Molecular Properties

• Compound Name: [(S)-cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]carbamic acid
• PubChem CID: 174543521
• Molecular Formula: C₁₂H₁₃NO₄
• Molecular Weight: 235.24 g/mol
• Exact Mass: 235.08
• IUPAC Name: [(S)-cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]carbamic acid
• SMILES: O=C(O)N[C@@H](C1=CC=CCC1)C1=COC=CO1
• InChI: InChI=1S/C12H13NO4/c14-12(15)13-11(9-4-2-1-3-5-9)10-8-16-6-7-17-10/h1-2,4,6-8,11,13H,3,5H2,(H,14,15)/t11-/m0/s1
• InChIKey: URDROXMOWVSGMP-NSHDSACASA-N
• XLogP: 2.26
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	235.24
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(S)-cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]carbamic acid?

The IUPAC name of [(S)-cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]carbamic acid (CID 174543521) is [(S)-cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]carbamic acid.

What is the SMILES notation for [(S)-cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]carbamic acid?

The canonical SMILES for [(S)-cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]carbamic acid is O=C(O)N[C@@H](C1=CC=CCC1)C1=COC=CO1.

What is the InChIKey of [(S)-cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]carbamic acid?

The InChIKey is URDROXMOWVSGMP-NSHDSACASA-N. The full InChI is InChI=1S/C12H13NO4/c14-12(15)13-11(9-4-2-1-3-5-9)10-8-16-6-7-17-10/h1-2,4,6-8,11,13H,3,5H2,(H,14,15)/t11-/m0/s1.

What are the key properties of [(S)-cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]carbamic acid?

[(S)-cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]carbamic acid has a molecular weight of 235.24 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(S)-cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]carbamic acid is sourced from PubChem (CID 174543521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 174543521 — identifiers, structure, computed properties (public domain)

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