cis-(1S,3R)-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid

C15H18O4 — CID 15819066

IUPACcis-(1S,3R)-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid
SMILESCC1(C)[C@@H](C(=O)O)C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C15H18O4/c1-15(2)11(13(16)17)8-12(15)14(18)19-9-10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3,(H,16,17)/t11-,12+/m1/s1
InChIKeyKJBAJGWBGYZYJN-NEPJUHHUSA-N
MW262.30 g/mol
LogP2.48
Rot. Bonds4

About cis-(1S,3R)-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid

cis-(1S,3R)-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid (PubChem CID 15819066) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is cis-(1S,3R)-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid
PubChem CID15819066
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Namecis-(1S,3R)-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid
SMILESCC1(C)[C@@H](C(=O)O)C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C15H18O4/c1-15(2)11(13(16)17)8-12(15)14(18)19-9-10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3,(H,16,17)/t11-,12+/m1/s1
InChIKeyKJBAJGWBGYZYJN-NEPJUHHUSA-N
XLogP2.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid (CID 15819066) is cis-(1S,3R)-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid is CC1(C)[C@@H](C(=O)O)C[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of cis-(1S,3R)-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid?
The InChIKey is KJBAJGWBGYZYJN-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H18O4/c1-15(2)11(13(16)17)8-12(15)14(18)19-9-10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3,(H,16,17)/t11-,12+/m1/s1.
What are the key properties of cis-(1S,3R)-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid?
cis-(1S,3R)-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid has a molecular weight of 262.30 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 15819066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).