cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid

C19H18O4 — CID 686165

IUPACcis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
SMILESCOC(=O)C1[C@H](c2ccccc2)C(C(=O)O)[C@@H]1c1ccccc1
InChIInChI=1S/C19H18O4/c1-23-19(22)17-14(12-8-4-2-5-9-12)16(18(20)21)15(17)13-10-6-3-7-11-13/h2-11,14-17H,1H3,(H,20,21)/t14-,15+,16?,17?
InChIKeyTWVUUWMGOMIING-RYTJFDOTSA-N
MW310.35 g/mol
LogP3.06
Rot. Bonds4

About cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid

cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid (PubChem CID 686165) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
PubChem CID686165
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Namecis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
SMILESCOC(=O)C1[C@H](c2ccccc2)C(C(=O)O)[C@@H]1c1ccccc1
InChIInChI=1S/C19H18O4/c1-23-19(22)17-14(12-8-4-2-5-9-12)16(18(20)21)15(17)13-10-6-3-7-11-13/h2-11,14-17H,1H3,(H,20,21)/t14-,15+,16?,17?
InChIKeyTWVUUWMGOMIING-RYTJFDOTSA-N
XLogP3.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(2R,4R)-2,4-bis(4-hydroxyphenyl)-3-methoxycarbonylcyclobutane-1-carboxylic acid
CID 95224847
cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylate
CID 6921319
trans-(2R,4R)-2,4-diphenyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid
CID 2275154
cis-(2R,4S)-2,4-diphenyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid
CID 2275150
2,4-diphenyl-3-(1-phenylethoxycarbonyl)cyclobutane-1-carboxylic acid
CID 123842840
dimethyl 2,4-diphenylcyclobutane-1,3-dicarboxylate;ethane;bis(methyl 3-phenylprop-2-enoate)
CID 162035860
trans-(2S,4S)-3-(2-hydroxyethoxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylic acid
CID 7438662
3-butoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 171979757
methyl (1R,2R,3R)-2-[4-(3,3-dimethylazetidin-1-yl)phenyl]-3-phenylcyclopropane-1-carboxylate
CID 90198457
methyl 3-(morpholine-4-carbonyl)-2,4-diphenylcyclobutane-1-carboxylate
CID 646595
dimethyl (2S,3S,4R,5S)-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 101203348
trans-1-O-(furan-2-ylmethyl) 3-O-methyl (2S,4S)-2,4-diphenylcyclobutane-1,3-dicarboxylate
CID 1150733

Frequently Asked Questions

What is the IUPAC name of cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid?
The IUPAC name of cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid (CID 686165) is cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid.
What is the SMILES notation for cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid?
The canonical SMILES for cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid is COC(=O)C1[C@H](c2ccccc2)C(C(=O)O)[C@@H]1c1ccccc1.
What is the InChIKey of cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid?
The InChIKey is TWVUUWMGOMIING-RYTJFDOTSA-N. The full InChI is InChI=1S/C19H18O4/c1-23-19(22)17-14(12-8-4-2-5-9-12)16(18(20)21)15(17)13-10-6-3-7-11-13/h2-11,14-17H,1H3,(H,20,21)/t14-,15+,16?,17?.
What are the key properties of cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid?
cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid has a molecular weight of 310.35 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 686165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).