(1S,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

C7H12N2O2 — CID 150104051

IUPAC(1S,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCN1C[C@@H]2C[C@@H]1CN2C(=O)O
InChIInChI=1S/C7H12N2O2/c1-8-3-6-2-5(8)4-9(6)7(10)11/h5-6H,2-4H2,1H3,(H,10,11)/t5-,6+/m1/s1
InChIKeyDVWBCAFQMLLSNA-RITPCOANSA-N
MW156.18 g/mol
LogP0.05
Rot. Bonds

About (1S,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 150104051) has the molecular formula C7H12N2O2 and a molecular weight of 156.18 g/mol. Its IUPAC name is (1S,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID150104051
Molecular FormulaC7H12N2O2
Molecular Weight156.18 g/mol
Exact Mass156.09
IUPAC Name(1S,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCN1C[C@@H]2C[C@@H]1CN2C(=O)O
InChIInChI=1S/C7H12N2O2/c1-8-3-6-2-5(8)4-9(6)7(10)11/h5-6H,2-4H2,1H3,(H,10,11)/t5-,6+/m1/s1
InChIKeyDVWBCAFQMLLSNA-RITPCOANSA-N
XLogP0.05
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (CID 150104051) is (1S,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is CN1C[C@@H]2C[C@@H]1CN2C(=O)O.
What is the InChIKey of (1S,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is DVWBCAFQMLLSNA-RITPCOANSA-N. The full InChI is InChI=1S/C7H12N2O2/c1-8-3-6-2-5(8)4-9(6)7(10)11/h5-6H,2-4H2,1H3,(H,10,11)/t5-,6+/m1/s1.
What are the key properties of (1S,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 156.18 g/mol, XLogP of 0.05, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 150104051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).