(2R)-2-phenylcyclobutane-1,1-dicarboxylate

C12H10O4-2 — CID 7203604

IUPAC(2R)-2-phenylcyclobutane-1,1-dicarboxylate
SMILESO=C([O-])C1(C(=O)[O-])CC[C@@H]1c1ccccc1
InChIInChI=1S/C12H12O4/c13-10(14)12(11(15)16)7-6-9(12)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)(H,15,16)/p-2/t9-/m1/s1
InChIKeyXUUXKHXLMLVJJP-SECBINFHSA-L
MW218.21 g/mol
LogP-0.95
Rot. Bonds3

About (2R)-2-phenylcyclobutane-1,1-dicarboxylate

(2R)-2-phenylcyclobutane-1,1-dicarboxylate (PubChem CID 7203604) has the molecular formula C12H10O4-2 and a molecular weight of 218.21 g/mol. Its IUPAC name is (2R)-2-phenylcyclobutane-1,1-dicarboxylate.

Molecular Properties

Compound Name(2R)-2-phenylcyclobutane-1,1-dicarboxylate
PubChem CID7203604
Molecular FormulaC12H10O4-2
Molecular Weight218.21 g/mol
Exact Mass218.06
IUPAC Name(2R)-2-phenylcyclobutane-1,1-dicarboxylate
SMILESO=C([O-])C1(C(=O)[O-])CC[C@@H]1c1ccccc1
InChIInChI=1S/C12H12O4/c13-10(14)12(11(15)16)7-6-9(12)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)(H,15,16)/p-2/t9-/m1/s1
InChIKeyXUUXKHXLMLVJJP-SECBINFHSA-L
XLogP-0.95
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 5-0.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-phenylcyclopropane-1,1-dicarboxylate
CID 7351189
methyl 1-(1-methoxyethenyl)-2-phenylcyclobutane-1-carboxylate
CID 145071818
(3R,5S)-5-phenylspiro[2.2]pentane-2,2-dicarboxylate
CID 7336226
(1S)-1-amino-2-phenylcyclobutane-1-carboxylic acid
CID 155893335
cis-(1S,2S)-1-methyl-2-phenylcyclobutane-1-carboxylic acid
CID 99992019
2-[4-(trifluoromethyl)phenyl]cyclobutane-1,1-dicarboxylic acid
CID 175364146
(2,2-difluorocyclobutyl)benzene
CID 91804683
4-[(1S,2R)-1-hydroxy-2-phenylcyclobutyl]benzoic acid
CID 101243575
4-[(1R,2R)-1-hydroxy-2-phenylcyclobutyl]benzoic acid
CID 101370979
trans-(1R,2S)-1-amino-2-phenylcycloheptane-1-carboxylic acid
CID 34176616
trans-(1R,2R)-1-ethynyl-2-phenylcyclobutan-1-ol
CID 11958011
sodium 4-phenylcyclohexane-1-carboxylate
CID 23689505

Frequently Asked Questions

What is the IUPAC name of (2R)-2-phenylcyclobutane-1,1-dicarboxylate?
The IUPAC name of (2R)-2-phenylcyclobutane-1,1-dicarboxylate (CID 7203604) is (2R)-2-phenylcyclobutane-1,1-dicarboxylate.
What is the SMILES notation for (2R)-2-phenylcyclobutane-1,1-dicarboxylate?
The canonical SMILES for (2R)-2-phenylcyclobutane-1,1-dicarboxylate is O=C([O-])C1(C(=O)[O-])CC[C@@H]1c1ccccc1.
What is the InChIKey of (2R)-2-phenylcyclobutane-1,1-dicarboxylate?
The InChIKey is XUUXKHXLMLVJJP-SECBINFHSA-L. The full InChI is InChI=1S/C12H12O4/c13-10(14)12(11(15)16)7-6-9(12)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)(H,15,16)/p-2/t9-/m1/s1.
What are the key properties of (2R)-2-phenylcyclobutane-1,1-dicarboxylate?
(2R)-2-phenylcyclobutane-1,1-dicarboxylate has a molecular weight of 218.21 g/mol, XLogP of -0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-phenylcyclobutane-1,1-dicarboxylate is sourced from PubChem (CID 7203604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).