(1S,2S,3R,4S,5S)-2-amino-4,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid

C11H19NO2 — CID 39345675

IUPAC(1S,2S,3R,4S,5S)-2-amino-4,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid
SMILESC[C@@H]1[C@@H](C(=O)O)[C@@H](N)[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C11H19NO2/c1-5-6-4-7(11(6,2)3)9(12)8(5)10(13)14/h5-9H,4,12H2,1-3H3,(H,13,14)/t5-,6-,7+,8+,9-/m0/s1
InChIKeyUQTFTFPZWLGGFR-ABXGFROZSA-N
MW197.28 g/mol
LogP1.33
Rot. Bonds1

About (1S,2S,3R,4S,5S)-2-amino-4,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid

(1S,2S,3R,4S,5S)-2-amino-4,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid (PubChem CID 39345675) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is (1S,2S,3R,4S,5S)-2-amino-4,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R,4S,5S)-2-amino-4,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid
PubChem CID39345675
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name(1S,2S,3R,4S,5S)-2-amino-4,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid
SMILESC[C@@H]1[C@@H](C(=O)O)[C@@H](N)[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C11H19NO2/c1-5-6-4-7(11(6,2)3)9(12)8(5)10(13)14/h5-9H,4,12H2,1-3H3,(H,13,14)/t5-,6-,7+,8+,9-/m0/s1
InChIKeyUQTFTFPZWLGGFR-ABXGFROZSA-N
XLogP1.33
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,2S,3R,4S,5S)-2-amino-4,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid with MolForge

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Related Compounds

2-amino-4,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid
CID 53396788
(1R,2R,3R,5S)-2-amino-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylic acid
CID 102130555
(1S,2S,3R,5S)-2-amino-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylic acid
CID 67232659
(1R,2R,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid
CID 90473657
(1S,2S,4S)-5,5-dimethylbicyclo[2.1.1]hexane-2-carboxylic acid
CID 98513301
2,4-dimethylcyclobutane-1,3-dicarboxylic acid
CID 123455238
4,9,10-trimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid
CID 20661446
5-methylcyclopentane-1,2,3,4-tetracarboxylic acid
CID 20514196
[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-carbamoylcyclohexane-1-carboxylate
CID 124859287
(1R,2R,3S)-2-amino-3-methylcyclopentane-1-carboxylic acid
CID 95757427
2-amino-4,4-dimethylbicyclo[4.2.0]octane-7-carboxylic acid
CID 105450840
trans-(1R,2R)-cyclopentane-1,2,3,4-tetracarboxylic acid
CID 54441949

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S,5S)-2-amino-4,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid?
The IUPAC name of (1S,2S,3R,4S,5S)-2-amino-4,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid (CID 39345675) is (1S,2S,3R,4S,5S)-2-amino-4,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid.
What is the SMILES notation for (1S,2S,3R,4S,5S)-2-amino-4,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid?
The canonical SMILES for (1S,2S,3R,4S,5S)-2-amino-4,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid is C[C@@H]1[C@@H](C(=O)O)[C@@H](N)[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of (1S,2S,3R,4S,5S)-2-amino-4,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid?
The InChIKey is UQTFTFPZWLGGFR-ABXGFROZSA-N. The full InChI is InChI=1S/C11H19NO2/c1-5-6-4-7(11(6,2)3)9(12)8(5)10(13)14/h5-9H,4,12H2,1-3H3,(H,13,14)/t5-,6-,7+,8+,9-/m0/s1.
What are the key properties of (1S,2S,3R,4S,5S)-2-amino-4,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid?
(1S,2S,3R,4S,5S)-2-amino-4,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid has a molecular weight of 197.28 g/mol, XLogP of 1.33, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S,5S)-2-amino-4,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid is sourced from PubChem (CID 39345675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).