cis-(1S,2S)-1-methyl-2-phenylcyclobutane-1-carboxylic acid

C12H14O2 — CID 99992019

IUPACcis-(1S,2S)-1-methyl-2-phenylcyclobutane-1-carboxylic acid
SMILESC[C@]1(C(=O)O)CC[C@H]1c1ccccc1
InChIInChI=1S/C12H14O2/c1-12(11(13)14)8-7-10(12)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,14)/t10-,12-/m0/s1
InChIKeyMNZZQZCXRVSKGY-JQWIXIFHSA-N
MW190.24 g/mol
LogP2.65
Rot. Bonds2

About cis-(1S,2S)-1-methyl-2-phenylcyclobutane-1-carboxylic acid

cis-(1S,2S)-1-methyl-2-phenylcyclobutane-1-carboxylic acid (PubChem CID 99992019) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is cis-(1S,2S)-1-methyl-2-phenylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2S)-1-methyl-2-phenylcyclobutane-1-carboxylic acid
PubChem CID99992019
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Namecis-(1S,2S)-1-methyl-2-phenylcyclobutane-1-carboxylic acid
SMILESC[C@]1(C(=O)O)CC[C@H]1c1ccccc1
InChIInChI=1S/C12H14O2/c1-12(11(13)14)8-7-10(12)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,14)/t10-,12-/m0/s1
InChIKeyMNZZQZCXRVSKGY-JQWIXIFHSA-N
XLogP2.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-1-methyl-2-phenylcyclobutane-1-carboxylic acid?
The IUPAC name of cis-(1S,2S)-1-methyl-2-phenylcyclobutane-1-carboxylic acid (CID 99992019) is cis-(1S,2S)-1-methyl-2-phenylcyclobutane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2S)-1-methyl-2-phenylcyclobutane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2S)-1-methyl-2-phenylcyclobutane-1-carboxylic acid is C[C@]1(C(=O)O)CC[C@H]1c1ccccc1.
What is the InChIKey of cis-(1S,2S)-1-methyl-2-phenylcyclobutane-1-carboxylic acid?
The InChIKey is MNZZQZCXRVSKGY-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H14O2/c1-12(11(13)14)8-7-10(12)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,14)/t10-,12-/m0/s1.
What are the key properties of cis-(1S,2S)-1-methyl-2-phenylcyclobutane-1-carboxylic acid?
cis-(1S,2S)-1-methyl-2-phenylcyclobutane-1-carboxylic acid has a molecular weight of 190.24 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-1-methyl-2-phenylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 99992019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).