3-(3-methylbutylcarbamoyl)adamantane-1-carboxylic acid

C17H27NO3 — CID 56925041

IUPAC3-(3-methylbutylcarbamoyl)adamantane-1-carboxylic acid
SMILESCC(C)CCNC(=O)C12CC3CC(CC(C(=O)O)(C3)C1)C2
InChIInChI=1S/C17H27NO3/c1-11(2)3-4-18-14(19)16-6-12-5-13(7-16)9-17(8-12,10-16)15(20)21/h11-13H,3-10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyCZDYWMRIMNXTSR-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.82
Rot. Bonds5

About 3-(3-methylbutylcarbamoyl)adamantane-1-carboxylic acid

3-(3-methylbutylcarbamoyl)adamantane-1-carboxylic acid (PubChem CID 56925041) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 3-(3-methylbutylcarbamoyl)adamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-methylbutylcarbamoyl)adamantane-1-carboxylic acid
PubChem CID56925041
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name3-(3-methylbutylcarbamoyl)adamantane-1-carboxylic acid
SMILESCC(C)CCNC(=O)C12CC3CC(CC(C(=O)O)(C3)C1)C2
InChIInChI=1S/C17H27NO3/c1-11(2)3-4-18-14(19)16-6-12-5-13(7-16)9-17(8-12,10-16)15(20)21/h11-13H,3-10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyCZDYWMRIMNXTSR-UHFFFAOYSA-N
XLogP2.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutylcarbamoyl)adamantane-1-carboxylic acid?
The IUPAC name of 3-(3-methylbutylcarbamoyl)adamantane-1-carboxylic acid (CID 56925041) is 3-(3-methylbutylcarbamoyl)adamantane-1-carboxylic acid.
What is the SMILES notation for 3-(3-methylbutylcarbamoyl)adamantane-1-carboxylic acid?
The canonical SMILES for 3-(3-methylbutylcarbamoyl)adamantane-1-carboxylic acid is CC(C)CCNC(=O)C12CC3CC(CC(C(=O)O)(C3)C1)C2.
What is the InChIKey of 3-(3-methylbutylcarbamoyl)adamantane-1-carboxylic acid?
The InChIKey is CZDYWMRIMNXTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-11(2)3-4-18-14(19)16-6-12-5-13(7-16)9-17(8-12,10-16)15(20)21/h11-13H,3-10H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 3-(3-methylbutylcarbamoyl)adamantane-1-carboxylic acid?
3-(3-methylbutylcarbamoyl)adamantane-1-carboxylic acid has a molecular weight of 293.41 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutylcarbamoyl)adamantane-1-carboxylic acid is sourced from PubChem (CID 56925041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).