5-[(1-phenyl-2-azabicyclo[2.1.1]hexan-2-yl)methyl]furan-3-carboxylic acid

C17H17NO3 — CID 146077489

IUPAC5-[(1-phenyl-2-azabicyclo[2.1.1]hexan-2-yl)methyl]furan-3-carboxylic acid
SMILESO=C(O)c1coc(CN2CC3CC2(c2ccccc2)C3)c1
InChIInChI=1S/C17H17NO3/c19-16(20)13-6-15(21-11-13)10-18-9-12-7-17(18,8-12)14-4-2-1-3-5-14/h1-6,11-12H,7-10H2,(H,19,20)
InChIKeyUZLRSMICHGNGLA-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.10
Rot. Bonds4

About 5-[(1-phenyl-2-azabicyclo[2.1.1]hexan-2-yl)methyl]furan-3-carboxylic acid

5-[(1-phenyl-2-azabicyclo[2.1.1]hexan-2-yl)methyl]furan-3-carboxylic acid (PubChem CID 146077489) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 5-[(1-phenyl-2-azabicyclo[2.1.1]hexan-2-yl)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[(1-phenyl-2-azabicyclo[2.1.1]hexan-2-yl)methyl]furan-3-carboxylic acid
PubChem CID146077489
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name5-[(1-phenyl-2-azabicyclo[2.1.1]hexan-2-yl)methyl]furan-3-carboxylic acid
SMILESO=C(O)c1coc(CN2CC3CC2(c2ccccc2)C3)c1
InChIInChI=1S/C17H17NO3/c19-16(20)13-6-15(21-11-13)10-18-9-12-7-17(18,8-12)14-4-2-1-3-5-14/h1-6,11-12H,7-10H2,(H,19,20)
InChIKeyUZLRSMICHGNGLA-UHFFFAOYSA-N
XLogP3.10
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-phenyl-2-azabicyclo[2.1.1]hexan-2-yl)methyl]furan-3-carboxylic acid?
The IUPAC name of 5-[(1-phenyl-2-azabicyclo[2.1.1]hexan-2-yl)methyl]furan-3-carboxylic acid (CID 146077489) is 5-[(1-phenyl-2-azabicyclo[2.1.1]hexan-2-yl)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[(1-phenyl-2-azabicyclo[2.1.1]hexan-2-yl)methyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[(1-phenyl-2-azabicyclo[2.1.1]hexan-2-yl)methyl]furan-3-carboxylic acid is O=C(O)c1coc(CN2CC3CC2(c2ccccc2)C3)c1.
What is the InChIKey of 5-[(1-phenyl-2-azabicyclo[2.1.1]hexan-2-yl)methyl]furan-3-carboxylic acid?
The InChIKey is UZLRSMICHGNGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c19-16(20)13-6-15(21-11-13)10-18-9-12-7-17(18,8-12)14-4-2-1-3-5-14/h1-6,11-12H,7-10H2,(H,19,20).
What are the key properties of 5-[(1-phenyl-2-azabicyclo[2.1.1]hexan-2-yl)methyl]furan-3-carboxylic acid?
5-[(1-phenyl-2-azabicyclo[2.1.1]hexan-2-yl)methyl]furan-3-carboxylic acid has a molecular weight of 283.33 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-phenyl-2-azabicyclo[2.1.1]hexan-2-yl)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 146077489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).