4-aminoadamantane-1-carboxylic acid;4-oxoadamantane-1-carboxylic acid

C22H31NO5 — CID 159203089

IUPAC4-aminoadamantane-1-carboxylic acid;4-oxoadamantane-1-carboxylic acid
SMILESNC1C2CC3CC1CC(C(=O)O)(C3)C2.O=C1C2CC3CC1CC(C(=O)O)(C3)C2
InChIInChI=1S/C11H17NO2.C11H14O3/c2*12-9-7-1-6-2-8(9)5-11(3-6,4-7)10(13)14/h6-9H,1-5,12H2,(H,13,14);6-8H,1-5H2,(H,13,14)
InChIKeyKPNOFGWIYKSDRF-UHFFFAOYSA-N
MW389.49 g/mol
LogP2.69
Rot. Bonds2

About 4-aminoadamantane-1-carboxylic acid;4-oxoadamantane-1-carboxylic acid

4-aminoadamantane-1-carboxylic acid;4-oxoadamantane-1-carboxylic acid (PubChem CID 159203089) has the molecular formula C22H31NO5 and a molecular weight of 389.49 g/mol. Its IUPAC name is 4-aminoadamantane-1-carboxylic acid;4-oxoadamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-aminoadamantane-1-carboxylic acid;4-oxoadamantane-1-carboxylic acid
PubChem CID159203089
Molecular FormulaC22H31NO5
Molecular Weight389.49 g/mol
Exact Mass389.22
IUPAC Name4-aminoadamantane-1-carboxylic acid;4-oxoadamantane-1-carboxylic acid
SMILESNC1C2CC3CC1CC(C(=O)O)(C3)C2.O=C1C2CC3CC1CC(C(=O)O)(C3)C2
InChIInChI=1S/C11H17NO2.C11H14O3/c2*12-9-7-1-6-2-8(9)5-11(3-6,4-7)10(13)14/h6-9H,1-5,12H2,(H,13,14);6-8H,1-5H2,(H,13,14)
InChIKeyKPNOFGWIYKSDRF-UHFFFAOYSA-N
XLogP2.69
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-aminoadamantane-1-carboxylic acid;4-oxoadamantane-1-carboxylic acid?
The IUPAC name of 4-aminoadamantane-1-carboxylic acid;4-oxoadamantane-1-carboxylic acid (CID 159203089) is 4-aminoadamantane-1-carboxylic acid;4-oxoadamantane-1-carboxylic acid.
What is the SMILES notation for 4-aminoadamantane-1-carboxylic acid;4-oxoadamantane-1-carboxylic acid?
The canonical SMILES for 4-aminoadamantane-1-carboxylic acid;4-oxoadamantane-1-carboxylic acid is NC1C2CC3CC1CC(C(=O)O)(C3)C2.O=C1C2CC3CC1CC(C(=O)O)(C3)C2.
What is the InChIKey of 4-aminoadamantane-1-carboxylic acid;4-oxoadamantane-1-carboxylic acid?
The InChIKey is KPNOFGWIYKSDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2.C11H14O3/c2*12-9-7-1-6-2-8(9)5-11(3-6,4-7)10(13)14/h6-9H,1-5,12H2,(H,13,14);6-8H,1-5H2,(H,13,14).
What are the key properties of 4-aminoadamantane-1-carboxylic acid;4-oxoadamantane-1-carboxylic acid?
4-aminoadamantane-1-carboxylic acid;4-oxoadamantane-1-carboxylic acid has a molecular weight of 389.49 g/mol, XLogP of 2.69, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminoadamantane-1-carboxylic acid;4-oxoadamantane-1-carboxylic acid is sourced from PubChem (CID 159203089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).