(1S,5R)-2-methyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid

C8H14N2O2 — CID 174234447

IUPAC(1S,5R)-2-methyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCC1[C@@H]2CC[C@H](CN1C(=O)O)N2
InChIInChI=1S/C8H14N2O2/c1-5-7-3-2-6(9-7)4-10(5)8(11)12/h5-7,9H,2-4H2,1H3,(H,11,12)/t5?,6-,7+/m1/s1
InChIKeyMIWIKWHIXXSSCN-FWPZAIACSA-N
MW170.21 g/mol
LogP0.49
Rot. Bonds

About (1S,5R)-2-methyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid

(1S,5R)-2-methyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 174234447) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is (1S,5R)-2-methyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-2-methyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid
PubChem CID174234447
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name(1S,5R)-2-methyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCC1[C@@H]2CC[C@H](CN1C(=O)O)N2
InChIInChI=1S/C8H14N2O2/c1-5-7-3-2-6(9-7)4-10(5)8(11)12/h5-7,9H,2-4H2,1H3,(H,11,12)/t5?,6-,7+/m1/s1
InChIKeyMIWIKWHIXXSSCN-FWPZAIACSA-N
XLogP0.49
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-2-methyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid?
The IUPAC name of (1S,5R)-2-methyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid (CID 174234447) is (1S,5R)-2-methyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid.
What is the SMILES notation for (1S,5R)-2-methyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid?
The canonical SMILES for (1S,5R)-2-methyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid is CC1[C@@H]2CC[C@H](CN1C(=O)O)N2.
What is the InChIKey of (1S,5R)-2-methyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is MIWIKWHIXXSSCN-FWPZAIACSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-5-7-3-2-6(9-7)4-10(5)8(11)12/h5-7,9H,2-4H2,1H3,(H,11,12)/t5?,6-,7+/m1/s1.
What are the key properties of (1S,5R)-2-methyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid?
(1S,5R)-2-methyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 170.21 g/mol, XLogP of 0.49, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2-methyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 174234447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).