2-(1-adamantyl)-2-aminoadamantane-1-carboxylic acid

C21H31NO2 — CID 18463305

IUPAC2-(1-adamantyl)-2-aminoadamantane-1-carboxylic acid
SMILESNC1(C23CC4CC(CC(C4)C2)C3)C2CC3CC(C2)CC1(C(=O)O)C3
InChIInChI=1S/C21H31NO2/c22-21(19-7-12-1-13(8-19)3-14(2-12)9-19)17-5-15-4-16(6-17)11-20(21,10-15)18(23)24/h12-17H,1-11,22H2,(H,23,24)
InChIKeyQZOVJLACJCODHK-UHFFFAOYSA-N
MW329.48 g/mol
LogP3.81
Rot. Bonds2

About 2-(1-adamantyl)-2-aminoadamantane-1-carboxylic acid

2-(1-adamantyl)-2-aminoadamantane-1-carboxylic acid (PubChem CID 18463305) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is 2-(1-adamantyl)-2-aminoadamantane-1-carboxylic acid.

Molecular Properties

Compound Name2-(1-adamantyl)-2-aminoadamantane-1-carboxylic acid
PubChem CID18463305
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name2-(1-adamantyl)-2-aminoadamantane-1-carboxylic acid
SMILESNC1(C23CC4CC(CC(C4)C2)C3)C2CC3CC(C2)CC1(C(=O)O)C3
InChIInChI=1S/C21H31NO2/c22-21(19-7-12-1-13(8-19)3-14(2-12)9-19)17-5-15-4-16(6-17)11-20(21,10-15)18(23)24/h12-17H,1-11,22H2,(H,23,24)
InChIKeyQZOVJLACJCODHK-UHFFFAOYSA-N
XLogP3.81
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(5R,7R)-2,2-dichloroadamantane-1-carboxylic acid
CID 98882625
2-aminobicyclo[2.1.1]hexane-2-carboxylic acid;carbon dioxide
CID 169432154
bicyclo[3.1.1]heptane-3,3-dicarboxylic acid
CID 71366048
3-aminotricyclo[4.3.1.13,8]undecane-4-carboxylic acid
CID 23009313
2-(2-amino-2-adamantyl)acetic acid
CID 71709485
adamantane-1,2,2,3,4,4-hexacarboxylic acid
CID 66696492
adamantane-1-carboxylic acid;cobalt
CID 174948331
adamantane-1-carboxylic acid;hydrobromide
CID 175234233
(1S,2R,4S)-2-aminobicyclo[2.2.1]heptane-2-carboxylic acid
CID 98050178
(2R)-2-aminobicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride
CID 164889497
acetic acid;adamantan-1-amine;azane;platinum;dichloride
CID 162064090
[(5R,7R)-2,2-dichloroadamantane-1-carbonyl] (5R,7R)-2,2-dichloroadamantane-1-carboxylate
CID 98134760

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-2-aminoadamantane-1-carboxylic acid?
The IUPAC name of 2-(1-adamantyl)-2-aminoadamantane-1-carboxylic acid (CID 18463305) is 2-(1-adamantyl)-2-aminoadamantane-1-carboxylic acid.
What is the SMILES notation for 2-(1-adamantyl)-2-aminoadamantane-1-carboxylic acid?
The canonical SMILES for 2-(1-adamantyl)-2-aminoadamantane-1-carboxylic acid is NC1(C23CC4CC(CC(C4)C2)C3)C2CC3CC(C2)CC1(C(=O)O)C3.
What is the InChIKey of 2-(1-adamantyl)-2-aminoadamantane-1-carboxylic acid?
The InChIKey is QZOVJLACJCODHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO2/c22-21(19-7-12-1-13(8-19)3-14(2-12)9-19)17-5-15-4-16(6-17)11-20(21,10-15)18(23)24/h12-17H,1-11,22H2,(H,23,24).
What are the key properties of 2-(1-adamantyl)-2-aminoadamantane-1-carboxylic acid?
2-(1-adamantyl)-2-aminoadamantane-1-carboxylic acid has a molecular weight of 329.48 g/mol, XLogP of 3.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-2-aminoadamantane-1-carboxylic acid is sourced from PubChem (CID 18463305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).