[[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]amino] acetate

C8H13NO3 — CID 130961828

IUPAC[[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]amino] acetate
SMILESCC(=O)ON[C@@H]1C=C[C@H](O)CC1
InChIInChI=1S/C8H13NO3/c1-6(10)12-9-7-2-4-8(11)5-3-7/h2,4,7-9,11H,3,5H2,1H3/t7-,8+/m1/s1
InChIKeyYJKQOCIVTXZFNA-SFYZADRCSA-N
MW171.20 g/mol
LogP0.13
Rot. Bonds2

About [[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]amino] acetate

[[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]amino] acetate (PubChem CID 130961828) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is [[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]amino] acetate.

Molecular Properties

Compound Name[[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]amino] acetate
PubChem CID130961828
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name[[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]amino] acetate
SMILESCC(=O)ON[C@@H]1C=C[C@H](O)CC1
InChIInChI=1S/C8H13NO3/c1-6(10)12-9-7-2-4-8(11)5-3-7/h2,4,7-9,11H,3,5H2,1H3/t7-,8+/m1/s1
InChIKeyYJKQOCIVTXZFNA-SFYZADRCSA-N
XLogP0.13
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]amino] acetate?
The IUPAC name of [[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]amino] acetate (CID 130961828) is [[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]amino] acetate.
What is the SMILES notation for [[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]amino] acetate?
The canonical SMILES for [[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]amino] acetate is CC(=O)ON[C@@H]1C=C[C@H](O)CC1.
What is the InChIKey of [[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]amino] acetate?
The InChIKey is YJKQOCIVTXZFNA-SFYZADRCSA-N. The full InChI is InChI=1S/C8H13NO3/c1-6(10)12-9-7-2-4-8(11)5-3-7/h2,4,7-9,11H,3,5H2,1H3/t7-,8+/m1/s1.
What are the key properties of [[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]amino] acetate?
[[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]amino] acetate has a molecular weight of 171.20 g/mol, XLogP of 0.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]amino] acetate is sourced from PubChem (CID 130961828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).