(1R,2S)-2-amino-1-[(1E)-cycloocten-1-yl]propane-1,3-diol

C11H21NO2 — CID 87956472

IUPAC(1R,2S)-2-amino-1-[(1E)-cycloocten-1-yl]propane-1,3-diol
SMILESN[C@@H](CO)[C@H](O)/C1=C/CCCCCC1
InChIInChI=1S/C11H21NO2/c12-10(8-13)11(14)9-6-4-2-1-3-5-7-9/h6,10-11,13-14H,1-5,7-8,12H2/b9-6+/t10-,11+/m0/s1
InChIKeyMHPJEFKRMFBMLO-MXJKNTAJSA-N
MW199.29 g/mol
LogP0.95
Rot. Bonds3

About (1R,2S)-2-amino-1-[(1E)-cycloocten-1-yl]propane-1,3-diol

(1R,2S)-2-amino-1-[(1E)-cycloocten-1-yl]propane-1,3-diol (PubChem CID 87956472) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is (1R,2S)-2-amino-1-[(1E)-cycloocten-1-yl]propane-1,3-diol.

Molecular Properties

Compound Name(1R,2S)-2-amino-1-[(1E)-cycloocten-1-yl]propane-1,3-diol
PubChem CID87956472
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name(1R,2S)-2-amino-1-[(1E)-cycloocten-1-yl]propane-1,3-diol
SMILESN[C@@H](CO)[C@H](O)/C1=C/CCCCCC1
InChIInChI=1S/C11H21NO2/c12-10(8-13)11(14)9-6-4-2-1-3-5-7-9/h6,10-11,13-14H,1-5,7-8,12H2/b9-6+/t10-,11+/m0/s1
InChIKeyMHPJEFKRMFBMLO-MXJKNTAJSA-N
XLogP0.95
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-amino-1-[(1E)-cycloocten-1-yl]propane-1,3-diol?
The IUPAC name of (1R,2S)-2-amino-1-[(1E)-cycloocten-1-yl]propane-1,3-diol (CID 87956472) is (1R,2S)-2-amino-1-[(1E)-cycloocten-1-yl]propane-1,3-diol.
What is the SMILES notation for (1R,2S)-2-amino-1-[(1E)-cycloocten-1-yl]propane-1,3-diol?
The canonical SMILES for (1R,2S)-2-amino-1-[(1E)-cycloocten-1-yl]propane-1,3-diol is N[C@@H](CO)[C@H](O)/C1=C/CCCCCC1.
What is the InChIKey of (1R,2S)-2-amino-1-[(1E)-cycloocten-1-yl]propane-1,3-diol?
The InChIKey is MHPJEFKRMFBMLO-MXJKNTAJSA-N. The full InChI is InChI=1S/C11H21NO2/c12-10(8-13)11(14)9-6-4-2-1-3-5-7-9/h6,10-11,13-14H,1-5,7-8,12H2/b9-6+/t10-,11+/m0/s1.
What are the key properties of (1R,2S)-2-amino-1-[(1E)-cycloocten-1-yl]propane-1,3-diol?
(1R,2S)-2-amino-1-[(1E)-cycloocten-1-yl]propane-1,3-diol has a molecular weight of 199.29 g/mol, XLogP of 0.95, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-amino-1-[(1E)-cycloocten-1-yl]propane-1,3-diol is sourced from PubChem (CID 87956472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).