3-acetamido-2,2-dimethylcyclobutane-1-carboxylic acid

C9H15NO3 — CID 13297836

IUPAC3-acetamido-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCC(=O)NC1CC(C(=O)O)C1(C)C
InChIInChI=1S/C9H15NO3/c1-5(11)10-7-4-6(8(12)13)9(7,2)3/h6-7H,4H2,1-3H3,(H,10,11)(H,12,13)
InChIKeyIBTGEOTZZQDPGQ-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.62
Rot. Bonds2

About 3-acetamido-2,2-dimethylcyclobutane-1-carboxylic acid

3-acetamido-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 13297836) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 3-acetamido-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-acetamido-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID13297836
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name3-acetamido-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCC(=O)NC1CC(C(=O)O)C1(C)C
InChIInChI=1S/C9H15NO3/c1-5(11)10-7-4-6(8(12)13)9(7,2)3/h6-7H,4H2,1-3H3,(H,10,11)(H,12,13)
InChIKeyIBTGEOTZZQDPGQ-UHFFFAOYSA-N
XLogP0.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-acetamido-2,2-dimethylcyclobutane-1-carboxylic acid (CID 13297836) is 3-acetamido-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-acetamido-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-acetamido-2,2-dimethylcyclobutane-1-carboxylic acid is CC(=O)NC1CC(C(=O)O)C1(C)C.
What is the InChIKey of 3-acetamido-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is IBTGEOTZZQDPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-5(11)10-7-4-6(8(12)13)9(7,2)3/h6-7H,4H2,1-3H3,(H,10,11)(H,12,13).
What are the key properties of 3-acetamido-2,2-dimethylcyclobutane-1-carboxylic acid?
3-acetamido-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 185.22 g/mol, XLogP of 0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 13297836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).