cis-(2S,3S)-3-tert-butyl-2-phenylcyclobutan-1-one

C14H18O — CID 101134635

IUPACcis-(2S,3S)-3-tert-butyl-2-phenylcyclobutan-1-one
SMILESCC(C)(C)[C@H]1CC(=O)[C@@H]1c1ccccc1
InChIInChI=1S/C14H18O/c1-14(2,3)11-9-12(15)13(11)10-7-5-4-6-8-10/h4-8,11,13H,9H2,1-3H3/t11-,13+/m0/s1
InChIKeySOBITUOYWZFHRP-WCQYABFASA-N
MW202.30 g/mol
LogP3.41
Rot. Bonds1

About cis-(2S,3S)-3-tert-butyl-2-phenylcyclobutan-1-one

cis-(2S,3S)-3-tert-butyl-2-phenylcyclobutan-1-one (PubChem CID 101134635) has the molecular formula C14H18O and a molecular weight of 202.30 g/mol. Its IUPAC name is cis-(2S,3S)-3-tert-butyl-2-phenylcyclobutan-1-one.

Molecular Properties

Compound Namecis-(2S,3S)-3-tert-butyl-2-phenylcyclobutan-1-one
PubChem CID101134635
Molecular FormulaC14H18O
Molecular Weight202.30 g/mol
Exact Mass202.14
IUPAC Namecis-(2S,3S)-3-tert-butyl-2-phenylcyclobutan-1-one
SMILESCC(C)(C)[C@H]1CC(=O)[C@@H]1c1ccccc1
InChIInChI=1S/C14H18O/c1-14(2,3)11-9-12(15)13(11)10-7-5-4-6-8-10/h4-8,11,13H,9H2,1-3H3/t11-,13+/m0/s1
InChIKeySOBITUOYWZFHRP-WCQYABFASA-N
XLogP3.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of cis-(2S,3S)-3-tert-butyl-2-phenylcyclobutan-1-one?
The IUPAC name of cis-(2S,3S)-3-tert-butyl-2-phenylcyclobutan-1-one (CID 101134635) is cis-(2S,3S)-3-tert-butyl-2-phenylcyclobutan-1-one.
What is the SMILES notation for cis-(2S,3S)-3-tert-butyl-2-phenylcyclobutan-1-one?
The canonical SMILES for cis-(2S,3S)-3-tert-butyl-2-phenylcyclobutan-1-one is CC(C)(C)[C@H]1CC(=O)[C@@H]1c1ccccc1.
What is the InChIKey of cis-(2S,3S)-3-tert-butyl-2-phenylcyclobutan-1-one?
The InChIKey is SOBITUOYWZFHRP-WCQYABFASA-N. The full InChI is InChI=1S/C14H18O/c1-14(2,3)11-9-12(15)13(11)10-7-5-4-6-8-10/h4-8,11,13H,9H2,1-3H3/t11-,13+/m0/s1.
What are the key properties of cis-(2S,3S)-3-tert-butyl-2-phenylcyclobutan-1-one?
cis-(2S,3S)-3-tert-butyl-2-phenylcyclobutan-1-one has a molecular weight of 202.30 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,3S)-3-tert-butyl-2-phenylcyclobutan-1-one is sourced from PubChem (CID 101134635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).