(3R)-4-[[2-(3-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid

C21H26ClNO4 — CID 23646482

IUPAC(3R)-4-[[2-(3-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
SMILESCC(C)(Oc1cccc(Cl)c1)C(=O)NC1C2CC3C[C@@H]1CC(C(=O)O)(C3)C2
InChIInChI=1S/C21H26ClNO4/c1-20(2,27-16-5-3-4-15(22)8-16)18(24)23-17-13-6-12-7-14(17)11-21(9-12,10-13)19(25)26/h3-5,8,12-14,17H,6-7,9-11H2,1-2H3,(H,23,24)(H,25,26)/t12?,13-,14?,17?,21?/m1/s1
InChIKeyCBUFQCLXNNQQNG-XEROQCLYSA-N
MW391.90 g/mol
LogP3.89
Rot. Bonds5

About (3R)-4-[[2-(3-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid

(3R)-4-[[2-(3-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid (PubChem CID 23646482) has the molecular formula C21H26ClNO4 and a molecular weight of 391.90 g/mol. Its IUPAC name is (3R)-4-[[2-(3-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-[[2-(3-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
PubChem CID23646482
Molecular FormulaC21H26ClNO4
Molecular Weight391.90 g/mol
Exact Mass391.16
IUPAC Name(3R)-4-[[2-(3-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
SMILESCC(C)(Oc1cccc(Cl)c1)C(=O)NC1C2CC3C[C@@H]1CC(C(=O)O)(C3)C2
InChIInChI=1S/C21H26ClNO4/c1-20(2,27-16-5-3-4-15(22)8-16)18(24)23-17-13-6-12-7-14(17)11-21(9-12,10-13)19(25)26/h3-5,8,12-14,17H,6-7,9-11H2,1-2H3,(H,23,24)(H,25,26)/t12?,13-,14?,17?,21?/m1/s1
InChIKeyCBUFQCLXNNQQNG-XEROQCLYSA-N
XLogP3.89
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[[2-(3-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
The IUPAC name of (3R)-4-[[2-(3-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid (CID 23646482) is (3R)-4-[[2-(3-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for (3R)-4-[[2-(3-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
The canonical SMILES for (3R)-4-[[2-(3-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid is CC(C)(Oc1cccc(Cl)c1)C(=O)NC1C2CC3C[C@@H]1CC(C(=O)O)(C3)C2.
What is the InChIKey of (3R)-4-[[2-(3-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
The InChIKey is CBUFQCLXNNQQNG-XEROQCLYSA-N. The full InChI is InChI=1S/C21H26ClNO4/c1-20(2,27-16-5-3-4-15(22)8-16)18(24)23-17-13-6-12-7-14(17)11-21(9-12,10-13)19(25)26/h3-5,8,12-14,17H,6-7,9-11H2,1-2H3,(H,23,24)(H,25,26)/t12?,13-,14?,17?,21?/m1/s1.
What are the key properties of (3R)-4-[[2-(3-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
(3R)-4-[[2-(3-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid has a molecular weight of 391.90 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[[2-(3-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 23646482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).