(2S,5R)-2-(1,1-difluoroethyl)-6-phenylmethoxy-6-aza-1-azoniabicyclo[3.2.1]oct-1(7)-en-7-ol

C15H19F2N2O2+ — CID 153400928

IUPAC(2S,5R)-2-(1,1-difluoroethyl)-6-phenylmethoxy-6-aza-1-azoniabicyclo[3.2.1]oct-1(7)-en-7-ol
SMILESCC(F)(F)[C@@H]1CC[C@@H]2C[N+]1=C(O)N2OCc1ccccc1
InChIInChI=1S/C15H18F2N2O2/c1-15(16,17)13-8-7-12-9-18(13)14(20)19(12)21-10-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/p+1/t12-,13+/m1/s1
InChIKeyBKYHGEDJBROPAA-OLZOCXBDSA-O
MW297.32 g/mol
LogP2.55
Rot. Bonds4

About (2S,5R)-2-(1,1-difluoroethyl)-6-phenylmethoxy-6-aza-1-azoniabicyclo[3.2.1]oct-1(7)-en-7-ol

(2S,5R)-2-(1,1-difluoroethyl)-6-phenylmethoxy-6-aza-1-azoniabicyclo[3.2.1]oct-1(7)-en-7-ol (PubChem CID 153400928) has the molecular formula C15H19F2N2O2+ and a molecular weight of 297.32 g/mol. Its IUPAC name is (2S,5R)-2-(1,1-difluoroethyl)-6-phenylmethoxy-6-aza-1-azoniabicyclo[3.2.1]oct-1(7)-en-7-ol.

Molecular Properties

Compound Name(2S,5R)-2-(1,1-difluoroethyl)-6-phenylmethoxy-6-aza-1-azoniabicyclo[3.2.1]oct-1(7)-en-7-ol
PubChem CID153400928
Molecular FormulaC15H19F2N2O2+
Molecular Weight297.32 g/mol
Exact Mass297.14
IUPAC Name(2S,5R)-2-(1,1-difluoroethyl)-6-phenylmethoxy-6-aza-1-azoniabicyclo[3.2.1]oct-1(7)-en-7-ol
SMILESCC(F)(F)[C@@H]1CC[C@@H]2C[N+]1=C(O)N2OCc1ccccc1
InChIInChI=1S/C15H18F2N2O2/c1-15(16,17)13-8-7-12-9-18(13)14(20)19(12)21-10-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/p+1/t12-,13+/m1/s1
InChIKeyBKYHGEDJBROPAA-OLZOCXBDSA-O
XLogP2.55
TPSA35.71 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-(1,1-difluoroethyl)-6-phenylmethoxy-6-aza-1-azoniabicyclo[3.2.1]oct-1(7)-en-7-ol?
The IUPAC name of (2S,5R)-2-(1,1-difluoroethyl)-6-phenylmethoxy-6-aza-1-azoniabicyclo[3.2.1]oct-1(7)-en-7-ol (CID 153400928) is (2S,5R)-2-(1,1-difluoroethyl)-6-phenylmethoxy-6-aza-1-azoniabicyclo[3.2.1]oct-1(7)-en-7-ol.
What is the SMILES notation for (2S,5R)-2-(1,1-difluoroethyl)-6-phenylmethoxy-6-aza-1-azoniabicyclo[3.2.1]oct-1(7)-en-7-ol?
The canonical SMILES for (2S,5R)-2-(1,1-difluoroethyl)-6-phenylmethoxy-6-aza-1-azoniabicyclo[3.2.1]oct-1(7)-en-7-ol is CC(F)(F)[C@@H]1CC[C@@H]2C[N+]1=C(O)N2OCc1ccccc1.
What is the InChIKey of (2S,5R)-2-(1,1-difluoroethyl)-6-phenylmethoxy-6-aza-1-azoniabicyclo[3.2.1]oct-1(7)-en-7-ol?
The InChIKey is BKYHGEDJBROPAA-OLZOCXBDSA-O. The full InChI is InChI=1S/C15H18F2N2O2/c1-15(16,17)13-8-7-12-9-18(13)14(20)19(12)21-10-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/p+1/t12-,13+/m1/s1.
What are the key properties of (2S,5R)-2-(1,1-difluoroethyl)-6-phenylmethoxy-6-aza-1-azoniabicyclo[3.2.1]oct-1(7)-en-7-ol?
(2S,5R)-2-(1,1-difluoroethyl)-6-phenylmethoxy-6-aza-1-azoniabicyclo[3.2.1]oct-1(7)-en-7-ol has a molecular weight of 297.32 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-(1,1-difluoroethyl)-6-phenylmethoxy-6-aza-1-azoniabicyclo[3.2.1]oct-1(7)-en-7-ol is sourced from PubChem (CID 153400928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).