(1S,3S,4R)-1,4-dimethyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid

C9H15NO2 — CID 126969668

IUPAC(1S,3S,4R)-1,4-dimethyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
SMILESC[C@]12CC[C@](C)(C1)[C@@H](C(=O)O)N2
InChIInChI=1S/C9H15NO2/c1-8-3-4-9(2,5-8)10-6(8)7(11)12/h6,10H,3-5H2,1-2H3,(H,11,12)/t6-,8-,9+/m1/s1
InChIKeyAFRILVWLFJHNMS-VDAHYXPESA-N
MW169.22 g/mol
LogP0.99
Rot. Bonds1

About (1S,3S,4R)-1,4-dimethyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid

(1S,3S,4R)-1,4-dimethyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid (PubChem CID 126969668) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (1S,3S,4R)-1,4-dimethyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(1S,3S,4R)-1,4-dimethyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
PubChem CID126969668
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(1S,3S,4R)-1,4-dimethyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
SMILESC[C@]12CC[C@](C)(C1)[C@@H](C(=O)O)N2
InChIInChI=1S/C9H15NO2/c1-8-3-4-9(2,5-8)10-6(8)7(11)12/h6,10H,3-5H2,1-2H3,(H,11,12)/t6-,8-,9+/m1/s1
InChIKeyAFRILVWLFJHNMS-VDAHYXPESA-N
XLogP0.99
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,3R,4R)-1,4-dimethyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 126969666
(2S)-3,3-dimethylpyrrolidine-2-carboxylic acid;hydrobromide
CID 139998983
(2S)-3,3-dimethylpiperidine-2-carboxylic acid
CID 93492996
1-azaspiro[2.5]octane-2-carboxylic acid
CID 90022907
5,5-difluoro-3,3-dimethylpiperidine-2-carboxylic acid;ethane
CID 144812819
2,2-dimethyl-6-azaspiro[3.4]octane-8-carboxylic acid
CID 131143190
3,3-dimethyl-5-oxopiperazine-2-carboxylic acid
CID 154319520
(2S)-5,5-dimethylpyrrolidine-2-carboxylic acid;hydrochloride
CID 162341760
2-hydroxy-2-methylspiro[3.5]nonane-7-carboxylic acid
CID 90244941
4,4-dimethylpiperidine-3-carboxylic acid
CID 83669924
(4S)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid;hydrochloride
CID 21149485
7,7-dimethyl-3-oxo-8-oxa-2-azaspiro[4.5]decane-1-carboxylic acid
CID 105359842

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R)-1,4-dimethyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
The IUPAC name of (1S,3S,4R)-1,4-dimethyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid (CID 126969668) is (1S,3S,4R)-1,4-dimethyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid.
What is the SMILES notation for (1S,3S,4R)-1,4-dimethyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
The canonical SMILES for (1S,3S,4R)-1,4-dimethyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid is C[C@]12CC[C@](C)(C1)[C@@H](C(=O)O)N2.
What is the InChIKey of (1S,3S,4R)-1,4-dimethyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
The InChIKey is AFRILVWLFJHNMS-VDAHYXPESA-N. The full InChI is InChI=1S/C9H15NO2/c1-8-3-4-9(2,5-8)10-6(8)7(11)12/h6,10H,3-5H2,1-2H3,(H,11,12)/t6-,8-,9+/m1/s1.
What are the key properties of (1S,3S,4R)-1,4-dimethyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
(1S,3S,4R)-1,4-dimethyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid has a molecular weight of 169.22 g/mol, XLogP of 0.99, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R)-1,4-dimethyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid is sourced from PubChem (CID 126969668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).