methyl 2-[[(2S)-1,4-dioxane-2-carbonyl]-[(2R)-octan-2-yl]amino]benzoate

C21H31NO5 — CID 95780999

IUPACmethyl 2-[[(2S)-1,4-dioxane-2-carbonyl]-[(2R)-octan-2-yl]amino]benzoate
SMILESCCCCCC[C@@H](C)N(C(=O)[C@@H]1COCCO1)c1ccccc1C(=O)OC
InChIInChI=1S/C21H31NO5/c1-4-5-6-7-10-16(2)22(20(23)19-15-26-13-14-27-19)18-12-9-8-11-17(18)21(24)25-3/h8-9,11-12,16,19H,4-7,10,13-15H2,1-3H3/t16-,19+/m1/s1
InChIKeyAIYODMVIAQDONZ-APWZRJJASA-N
MW377.48 g/mol
LogP3.58
Rot. Bonds9

About methyl 2-[[(2S)-1,4-dioxane-2-carbonyl]-[(2R)-octan-2-yl]amino]benzoate

methyl 2-[[(2S)-1,4-dioxane-2-carbonyl]-[(2R)-octan-2-yl]amino]benzoate (PubChem CID 95780999) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is methyl 2-[[(2S)-1,4-dioxane-2-carbonyl]-[(2R)-octan-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-1,4-dioxane-2-carbonyl]-[(2R)-octan-2-yl]amino]benzoate
PubChem CID95780999
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Namemethyl 2-[[(2S)-1,4-dioxane-2-carbonyl]-[(2R)-octan-2-yl]amino]benzoate
SMILESCCCCCC[C@@H](C)N(C(=O)[C@@H]1COCCO1)c1ccccc1C(=O)OC
InChIInChI=1S/C21H31NO5/c1-4-5-6-7-10-16(2)22(20(23)19-15-26-13-14-27-19)18-12-9-8-11-17(18)21(24)25-3/h8-9,11-12,16,19H,4-7,10,13-15H2,1-3H3/t16-,19+/m1/s1
InChIKeyAIYODMVIAQDONZ-APWZRJJASA-N
XLogP3.58
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-1,4-dioxane-2-carbonyl]-[(2R)-octan-2-yl]amino]benzoate?
The IUPAC name of methyl 2-[[(2S)-1,4-dioxane-2-carbonyl]-[(2R)-octan-2-yl]amino]benzoate (CID 95780999) is methyl 2-[[(2S)-1,4-dioxane-2-carbonyl]-[(2R)-octan-2-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(2S)-1,4-dioxane-2-carbonyl]-[(2R)-octan-2-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[(2S)-1,4-dioxane-2-carbonyl]-[(2R)-octan-2-yl]amino]benzoate is CCCCCC[C@@H](C)N(C(=O)[C@@H]1COCCO1)c1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[[(2S)-1,4-dioxane-2-carbonyl]-[(2R)-octan-2-yl]amino]benzoate?
The InChIKey is AIYODMVIAQDONZ-APWZRJJASA-N. The full InChI is InChI=1S/C21H31NO5/c1-4-5-6-7-10-16(2)22(20(23)19-15-26-13-14-27-19)18-12-9-8-11-17(18)21(24)25-3/h8-9,11-12,16,19H,4-7,10,13-15H2,1-3H3/t16-,19+/m1/s1.
What are the key properties of methyl 2-[[(2S)-1,4-dioxane-2-carbonyl]-[(2R)-octan-2-yl]amino]benzoate?
methyl 2-[[(2S)-1,4-dioxane-2-carbonyl]-[(2R)-octan-2-yl]amino]benzoate has a molecular weight of 377.48 g/mol, XLogP of 3.58, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-1,4-dioxane-2-carbonyl]-[(2R)-octan-2-yl]amino]benzoate is sourced from PubChem (CID 95780999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).