3-[(2-bromobenzoyl)amino]adamantane-1-carboxylic acid

C18H20BrNO3 — CID 18873880

IUPAC3-[(2-bromobenzoyl)amino]adamantane-1-carboxylic acid
SMILESO=C(NC12CC3CC(C1)CC(C(=O)O)(C3)C2)c1ccccc1Br
InChIInChI=1S/C18H20BrNO3/c19-14-4-2-1-3-13(14)15(21)20-18-8-11-5-12(9-18)7-17(6-11,10-18)16(22)23/h1-4,11-12H,5-10H2,(H,20,21)(H,22,23)
InChIKeyOWYZZTRHSJRTPY-UHFFFAOYSA-N
MW378.27 g/mol
LogP3.60
Rot. Bonds3

About 3-[(2-bromobenzoyl)amino]adamantane-1-carboxylic acid

3-[(2-bromobenzoyl)amino]adamantane-1-carboxylic acid (PubChem CID 18873880) has the molecular formula C18H20BrNO3 and a molecular weight of 378.27 g/mol. Its IUPAC name is 3-[(2-bromobenzoyl)amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2-bromobenzoyl)amino]adamantane-1-carboxylic acid
PubChem CID18873880
Molecular FormulaC18H20BrNO3
Molecular Weight378.27 g/mol
Exact Mass377.06
IUPAC Name3-[(2-bromobenzoyl)amino]adamantane-1-carboxylic acid
SMILESO=C(NC12CC3CC(C1)CC(C(=O)O)(C3)C2)c1ccccc1Br
InChIInChI=1S/C18H20BrNO3/c19-14-4-2-1-3-13(14)15(21)20-18-8-11-5-12(9-18)7-17(6-11,10-18)16(22)23/h1-4,11-12H,5-10H2,(H,20,21)(H,22,23)
InChIKeyOWYZZTRHSJRTPY-UHFFFAOYSA-N
XLogP3.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromobenzoyl)amino]adamantane-1-carboxylic acid?
The IUPAC name of 3-[(2-bromobenzoyl)amino]adamantane-1-carboxylic acid (CID 18873880) is 3-[(2-bromobenzoyl)amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 3-[(2-bromobenzoyl)amino]adamantane-1-carboxylic acid?
The canonical SMILES for 3-[(2-bromobenzoyl)amino]adamantane-1-carboxylic acid is O=C(NC12CC3CC(C1)CC(C(=O)O)(C3)C2)c1ccccc1Br.
What is the InChIKey of 3-[(2-bromobenzoyl)amino]adamantane-1-carboxylic acid?
The InChIKey is OWYZZTRHSJRTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO3/c19-14-4-2-1-3-13(14)15(21)20-18-8-11-5-12(9-18)7-17(6-11,10-18)16(22)23/h1-4,11-12H,5-10H2,(H,20,21)(H,22,23).
What are the key properties of 3-[(2-bromobenzoyl)amino]adamantane-1-carboxylic acid?
3-[(2-bromobenzoyl)amino]adamantane-1-carboxylic acid has a molecular weight of 378.27 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromobenzoyl)amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 18873880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).