(1S,4R)-7,7-dimethyl-2-(pyridin-2-ylmethylimino)bicyclo[2.2.1]heptane-1-carboxylic acid

C16H20N2O2 — CID 101431000

IUPAC(1S,4R)-7,7-dimethyl-2-(pyridin-2-ylmethylimino)bicyclo[2.2.1]heptane-1-carboxylic acid
SMILESCC1(C)[C@@H]2CC[C@@]1(C(=O)O)/C(=N/Cc1ccccn1)C2
InChIInChI=1S/C16H20N2O2/c1-15(2)11-6-7-16(15,14(19)20)13(9-11)18-10-12-5-3-4-8-17-12/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,19,20)/b18-13+/t11-,16+/m1/s1
InChIKeyASDOJZOVDBSVMX-OTMQTTBBSA-N
MW272.35 g/mol
LogP2.93
Rot. Bonds3

About (1S,4R)-7,7-dimethyl-2-(pyridin-2-ylmethylimino)bicyclo[2.2.1]heptane-1-carboxylic acid

(1S,4R)-7,7-dimethyl-2-(pyridin-2-ylmethylimino)bicyclo[2.2.1]heptane-1-carboxylic acid (PubChem CID 101431000) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is (1S,4R)-7,7-dimethyl-2-(pyridin-2-ylmethylimino)bicyclo[2.2.1]heptane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4R)-7,7-dimethyl-2-(pyridin-2-ylmethylimino)bicyclo[2.2.1]heptane-1-carboxylic acid
PubChem CID101431000
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name(1S,4R)-7,7-dimethyl-2-(pyridin-2-ylmethylimino)bicyclo[2.2.1]heptane-1-carboxylic acid
SMILESCC1(C)[C@@H]2CC[C@@]1(C(=O)O)/C(=N/Cc1ccccn1)C2
InChIInChI=1S/C16H20N2O2/c1-15(2)11-6-7-16(15,14(19)20)13(9-11)18-10-12-5-3-4-8-17-12/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,19,20)/b18-13+/t11-,16+/m1/s1
InChIKeyASDOJZOVDBSVMX-OTMQTTBBSA-N
XLogP2.93
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-7,7-dimethyl-2-(pyridin-2-ylmethylimino)bicyclo[2.2.1]heptane-1-carboxylic acid?
The IUPAC name of (1S,4R)-7,7-dimethyl-2-(pyridin-2-ylmethylimino)bicyclo[2.2.1]heptane-1-carboxylic acid (CID 101431000) is (1S,4R)-7,7-dimethyl-2-(pyridin-2-ylmethylimino)bicyclo[2.2.1]heptane-1-carboxylic acid.
What is the SMILES notation for (1S,4R)-7,7-dimethyl-2-(pyridin-2-ylmethylimino)bicyclo[2.2.1]heptane-1-carboxylic acid?
The canonical SMILES for (1S,4R)-7,7-dimethyl-2-(pyridin-2-ylmethylimino)bicyclo[2.2.1]heptane-1-carboxylic acid is CC1(C)[C@@H]2CC[C@@]1(C(=O)O)/C(=N/Cc1ccccn1)C2.
What is the InChIKey of (1S,4R)-7,7-dimethyl-2-(pyridin-2-ylmethylimino)bicyclo[2.2.1]heptane-1-carboxylic acid?
The InChIKey is ASDOJZOVDBSVMX-OTMQTTBBSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-15(2)11-6-7-16(15,14(19)20)13(9-11)18-10-12-5-3-4-8-17-12/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,19,20)/b18-13+/t11-,16+/m1/s1.
What are the key properties of (1S,4R)-7,7-dimethyl-2-(pyridin-2-ylmethylimino)bicyclo[2.2.1]heptane-1-carboxylic acid?
(1S,4R)-7,7-dimethyl-2-(pyridin-2-ylmethylimino)bicyclo[2.2.1]heptane-1-carboxylic acid has a molecular weight of 272.35 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-7,7-dimethyl-2-(pyridin-2-ylmethylimino)bicyclo[2.2.1]heptane-1-carboxylic acid is sourced from PubChem (CID 101431000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).