(1R,3R,5R)-3-[5-(3-methylphenyl)-1,2-oxazol-3-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid

C16H16N2O3 — CID 68910626

IUPAC(1R,3R,5R)-3-[5-(3-methylphenyl)-1,2-oxazol-3-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCc1cccc(-c2cc([C@H]3C[C@H]4C[C@H]4N3C(=O)O)no2)c1
InChIInChI=1S/C16H16N2O3/c1-9-3-2-4-10(5-9)15-8-12(17-21-15)14-7-11-6-13(11)18(14)16(19)20/h2-5,8,11,13-14H,6-7H2,1H3,(H,19,20)/t11-,13-,14-/m1/s1
InChIKeyUTBRUGBOSNPVBP-MRVWCRGKSA-N
MW284.31 g/mol
LogP3.46
Rot. Bonds2

About (1R,3R,5R)-3-[5-(3-methylphenyl)-1,2-oxazol-3-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid

(1R,3R,5R)-3-[5-(3-methylphenyl)-1,2-oxazol-3-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 68910626) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is (1R,3R,5R)-3-[5-(3-methylphenyl)-1,2-oxazol-3-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,3R,5R)-3-[5-(3-methylphenyl)-1,2-oxazol-3-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID68910626
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name(1R,3R,5R)-3-[5-(3-methylphenyl)-1,2-oxazol-3-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCc1cccc(-c2cc([C@H]3C[C@H]4C[C@H]4N3C(=O)O)no2)c1
InChIInChI=1S/C16H16N2O3/c1-9-3-2-4-10(5-9)15-8-12(17-21-15)14-7-11-6-13(11)18(14)16(19)20/h2-5,8,11,13-14H,6-7H2,1H3,(H,19,20)/t11-,13-,14-/m1/s1
InChIKeyUTBRUGBOSNPVBP-MRVWCRGKSA-N
XLogP3.46
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,5R)-3-[5-(3-methylphenyl)-1,2-oxazol-3-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of (1R,3R,5R)-3-[5-(3-methylphenyl)-1,2-oxazol-3-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 68910626) is (1R,3R,5R)-3-[5-(3-methylphenyl)-1,2-oxazol-3-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for (1R,3R,5R)-3-[5-(3-methylphenyl)-1,2-oxazol-3-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for (1R,3R,5R)-3-[5-(3-methylphenyl)-1,2-oxazol-3-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid is Cc1cccc(-c2cc([C@H]3C[C@H]4C[C@H]4N3C(=O)O)no2)c1.
What is the InChIKey of (1R,3R,5R)-3-[5-(3-methylphenyl)-1,2-oxazol-3-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is UTBRUGBOSNPVBP-MRVWCRGKSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-9-3-2-4-10(5-9)15-8-12(17-21-15)14-7-11-6-13(11)18(14)16(19)20/h2-5,8,11,13-14H,6-7H2,1H3,(H,19,20)/t11-,13-,14-/m1/s1.
What are the key properties of (1R,3R,5R)-3-[5-(3-methylphenyl)-1,2-oxazol-3-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
(1R,3R,5R)-3-[5-(3-methylphenyl)-1,2-oxazol-3-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 284.31 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5R)-3-[5-(3-methylphenyl)-1,2-oxazol-3-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 68910626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).