2-[(1S,2S)-2-acetamidocyclohexyl]oxyacetic acid

C10H17NO4 — CID 57205317

IUPAC2-[(1S,2S)-2-acetamidocyclohexyl]oxyacetic acid
SMILESCC(=O)N[C@H]1CCCC[C@@H]1OCC(=O)O
InChIInChI=1S/C10H17NO4/c1-7(12)11-8-4-2-3-5-9(8)15-6-10(13)14/h8-9H,2-6H2,1H3,(H,11,12)(H,13,14)/t8-,9-/m0/s1
InChIKeyVLMIZLKTPCHPIW-IUCAKERBSA-N
MW215.25 g/mol
LogP0.53
Rot. Bonds4

About 2-[(1S,2S)-2-acetamidocyclohexyl]oxyacetic acid

2-[(1S,2S)-2-acetamidocyclohexyl]oxyacetic acid (PubChem CID 57205317) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is 2-[(1S,2S)-2-acetamidocyclohexyl]oxyacetic acid.

Molecular Properties

Compound Name2-[(1S,2S)-2-acetamidocyclohexyl]oxyacetic acid
PubChem CID57205317
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name2-[(1S,2S)-2-acetamidocyclohexyl]oxyacetic acid
SMILESCC(=O)N[C@H]1CCCC[C@@H]1OCC(=O)O
InChIInChI=1S/C10H17NO4/c1-7(12)11-8-4-2-3-5-9(8)15-6-10(13)14/h8-9H,2-6H2,1H3,(H,11,12)(H,13,14)/t8-,9-/m0/s1
InChIKeyVLMIZLKTPCHPIW-IUCAKERBSA-N
XLogP0.53
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-2-acetamidocyclohexyl]oxyacetic acid?
The IUPAC name of 2-[(1S,2S)-2-acetamidocyclohexyl]oxyacetic acid (CID 57205317) is 2-[(1S,2S)-2-acetamidocyclohexyl]oxyacetic acid.
What is the SMILES notation for 2-[(1S,2S)-2-acetamidocyclohexyl]oxyacetic acid?
The canonical SMILES for 2-[(1S,2S)-2-acetamidocyclohexyl]oxyacetic acid is CC(=O)N[C@H]1CCCC[C@@H]1OCC(=O)O.
What is the InChIKey of 2-[(1S,2S)-2-acetamidocyclohexyl]oxyacetic acid?
The InChIKey is VLMIZLKTPCHPIW-IUCAKERBSA-N. The full InChI is InChI=1S/C10H17NO4/c1-7(12)11-8-4-2-3-5-9(8)15-6-10(13)14/h8-9H,2-6H2,1H3,(H,11,12)(H,13,14)/t8-,9-/m0/s1.
What are the key properties of 2-[(1S,2S)-2-acetamidocyclohexyl]oxyacetic acid?
2-[(1S,2S)-2-acetamidocyclohexyl]oxyacetic acid has a molecular weight of 215.25 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-2-acetamidocyclohexyl]oxyacetic acid is sourced from PubChem (CID 57205317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).