(1S,3S,5R,7R)-4-aminoadamantane-2-carboxylic acid

C11H17NO2 — CID 130934818

IUPAC(1S,3S,5R,7R)-4-aminoadamantane-2-carboxylic acid
SMILESNC1[C@@H]2C[C@H]3C[C@@H](C2)C(C(=O)O)[C@@H]1C3
InChIInChI=1S/C11H17NO2/c12-10-7-2-5-1-6(4-7)9(11(13)14)8(10)3-5/h5-10H,1-4,12H2,(H,13,14)/t5-,6+,7-,8+,9?,10?/m1/s1
InChIKeyKWCJYAGXRBWFOV-WNEICWLESA-N
MW195.26 g/mol
LogP1.08
Rot. Bonds1

About (1S,3S,5R,7R)-4-aminoadamantane-2-carboxylic acid

(1S,3S,5R,7R)-4-aminoadamantane-2-carboxylic acid (PubChem CID 130934818) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is (1S,3S,5R,7R)-4-aminoadamantane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,3S,5R,7R)-4-aminoadamantane-2-carboxylic acid
PubChem CID130934818
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name(1S,3S,5R,7R)-4-aminoadamantane-2-carboxylic acid
SMILESNC1[C@@H]2C[C@H]3C[C@@H](C2)C(C(=O)O)[C@@H]1C3
InChIInChI=1S/C11H17NO2/c12-10-7-2-5-1-6(4-7)9(11(13)14)8(10)3-5/h5-10H,1-4,12H2,(H,13,14)/t5-,6+,7-,8+,9?,10?/m1/s1
InChIKeyKWCJYAGXRBWFOV-WNEICWLESA-N
XLogP1.08
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5R,7R)-4-aminoadamantane-2-carboxylic acid?
The IUPAC name of (1S,3S,5R,7R)-4-aminoadamantane-2-carboxylic acid (CID 130934818) is (1S,3S,5R,7R)-4-aminoadamantane-2-carboxylic acid.
What is the SMILES notation for (1S,3S,5R,7R)-4-aminoadamantane-2-carboxylic acid?
The canonical SMILES for (1S,3S,5R,7R)-4-aminoadamantane-2-carboxylic acid is NC1[C@@H]2C[C@H]3C[C@@H](C2)C(C(=O)O)[C@@H]1C3.
What is the InChIKey of (1S,3S,5R,7R)-4-aminoadamantane-2-carboxylic acid?
The InChIKey is KWCJYAGXRBWFOV-WNEICWLESA-N. The full InChI is InChI=1S/C11H17NO2/c12-10-7-2-5-1-6(4-7)9(11(13)14)8(10)3-5/h5-10H,1-4,12H2,(H,13,14)/t5-,6+,7-,8+,9?,10?/m1/s1.
What are the key properties of (1S,3S,5R,7R)-4-aminoadamantane-2-carboxylic acid?
(1S,3S,5R,7R)-4-aminoadamantane-2-carboxylic acid has a molecular weight of 195.26 g/mol, XLogP of 1.08, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5R,7R)-4-aminoadamantane-2-carboxylic acid is sourced from PubChem (CID 130934818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).