trans-(1S,3R)-3-acetamido-2,2-dimethylcyclobutane-1-carboxylic acid

C9H15NO3 — CID 11183048

IUPACtrans-(1S,3R)-3-acetamido-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCC(=O)N[C@@H]1C[C@H](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)/t6-,7-/m1/s1
InChIKeyIBTGEOTZZQDPGQ-RNFRBKRXSA-N
MW185.22 g/mol
LogP0.62
Rot. Bonds2

About trans-(1S,3R)-3-acetamido-2,2-dimethylcyclobutane-1-carboxylic acid

trans-(1S,3R)-3-acetamido-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 11183048) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is trans-(1S,3R)-3-acetamido-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3R)-3-acetamido-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID11183048
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nametrans-(1S,3R)-3-acetamido-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCC(=O)N[C@@H]1C[C@H](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)/t6-,7-/m1/s1
InChIKeyIBTGEOTZZQDPGQ-RNFRBKRXSA-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 trans-(1S,3R)-3-acetamido-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of trans-(1S,3R)-3-acetamido-2,2-dimethylcyclobutane-1-carboxylic acid (CID 11183048) is trans-(1S,3R)-3-acetamido-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3R)-3-acetamido-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3R)-3-acetamido-2,2-dimethylcyclobutane-1-carboxylic acid is CC(=O)N[C@@H]1C[C@H](C(=O)O)C1(C)C.
What is the InChIKey of trans-(1S,3R)-3-acetamido-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is IBTGEOTZZQDPGQ-RNFRBKRXSA-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)/t6-,7-/m1/s1.
What are the key properties of trans-(1S,3R)-3-acetamido-2,2-dimethylcyclobutane-1-carboxylic acid?
trans-(1S,3R)-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 trans-(1S,3R)-3-acetamido-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 11183048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).