(2S)-2-amino-2-[(1S,2S,4S)-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl]propan-1-ol

C12H21NO3 — CID 102058881

IUPAC(2S)-2-amino-2-[(1S,2S,4S)-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl]propan-1-ol
SMILESCOC1(OC)[C@@H]2C=C[C@H]1[C@@H]([C@](C)(N)CO)C2
InChIInChI=1S/C12H21NO3/c1-11(13,7-14)10-6-8-4-5-9(10)12(8,15-2)16-3/h4-5,8-10,14H,6-7,13H2,1-3H3/t8-,9+,10+,11-/m1/s1
InChIKeyJYSJAEKVNNAEAN-VPOLOUISSA-N
MW227.30 g/mol
LogP0.51
Rot. Bonds4

About (2S)-2-amino-2-[(1S,2S,4S)-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl]propan-1-ol

(2S)-2-amino-2-[(1S,2S,4S)-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl]propan-1-ol (PubChem CID 102058881) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is (2S)-2-amino-2-[(1S,2S,4S)-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-amino-2-[(1S,2S,4S)-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl]propan-1-ol
PubChem CID102058881
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name(2S)-2-amino-2-[(1S,2S,4S)-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl]propan-1-ol
SMILESCOC1(OC)[C@@H]2C=C[C@H]1[C@@H]([C@](C)(N)CO)C2
InChIInChI=1S/C12H21NO3/c1-11(13,7-14)10-6-8-4-5-9(10)12(8,15-2)16-3/h4-5,8-10,14H,6-7,13H2,1-3H3/t8-,9+,10+,11-/m1/s1
InChIKeyJYSJAEKVNNAEAN-VPOLOUISSA-N
XLogP0.51
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[(1S,2S,4S)-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl]propan-1-ol?
The IUPAC name of (2S)-2-amino-2-[(1S,2S,4S)-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl]propan-1-ol (CID 102058881) is (2S)-2-amino-2-[(1S,2S,4S)-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl]propan-1-ol.
What is the SMILES notation for (2S)-2-amino-2-[(1S,2S,4S)-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl]propan-1-ol?
The canonical SMILES for (2S)-2-amino-2-[(1S,2S,4S)-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl]propan-1-ol is COC1(OC)[C@@H]2C=C[C@H]1[C@@H]([C@](C)(N)CO)C2.
What is the InChIKey of (2S)-2-amino-2-[(1S,2S,4S)-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl]propan-1-ol?
The InChIKey is JYSJAEKVNNAEAN-VPOLOUISSA-N. The full InChI is InChI=1S/C12H21NO3/c1-11(13,7-14)10-6-8-4-5-9(10)12(8,15-2)16-3/h4-5,8-10,14H,6-7,13H2,1-3H3/t8-,9+,10+,11-/m1/s1.
What are the key properties of (2S)-2-amino-2-[(1S,2S,4S)-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl]propan-1-ol?
(2S)-2-amino-2-[(1S,2S,4S)-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl]propan-1-ol has a molecular weight of 227.30 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[(1S,2S,4S)-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl]propan-1-ol is sourced from PubChem (CID 102058881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).