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

C12H13NO4 — CID 174543521

IUPAC[(S)-cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]carbamic acid
SMILESO=C(O)N[C@@H](C1=CC=CCC1)C1=COC=CO1
InChIInChI=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
InChIKeyURDROXMOWVSGMP-NSHDSACASA-N
MW235.24 g/mol
LogP2.26
Rot. Bonds3

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 CID174543521
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name[(S)-cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]carbamic acid
SMILESO=C(O)N[C@@H](C1=CC=CCC1)C1=COC=CO1
InChIInChI=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
InChIKeyURDROXMOWVSGMP-NSHDSACASA-N
XLogP2.26
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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).