cis-(2S,4R)-2,4-diphenyl-3-propan-2-yloxycarbonylcyclobutane-1-carboxylate

C21H21O4- — CID 6923547

IUPACcis-(2S,4R)-2,4-diphenyl-3-propan-2-yloxycarbonylcyclobutane-1-carboxylate
SMILESCC(C)OC(=O)C1[C@H](c2ccccc2)C(C(=O)[O-])[C@@H]1c1ccccc1
InChIInChI=1S/C21H22O4/c1-13(2)25-21(24)19-16(14-9-5-3-6-10-14)18(20(22)23)17(19)15-11-7-4-8-12-15/h3-13,16-19H,1-2H3,(H,22,23)/p-1/t16-,17+,18?,19?
InChIKeyJPDDMZAETFWSGR-LPOKXYRGSA-M
MW337.40 g/mol
LogP2.50
Rot. Bonds5

About cis-(2S,4R)-2,4-diphenyl-3-propan-2-yloxycarbonylcyclobutane-1-carboxylate

cis-(2S,4R)-2,4-diphenyl-3-propan-2-yloxycarbonylcyclobutane-1-carboxylate (PubChem CID 6923547) has the molecular formula C21H21O4- and a molecular weight of 337.40 g/mol. Its IUPAC name is cis-(2S,4R)-2,4-diphenyl-3-propan-2-yloxycarbonylcyclobutane-1-carboxylate.

Molecular Properties

Compound Namecis-(2S,4R)-2,4-diphenyl-3-propan-2-yloxycarbonylcyclobutane-1-carboxylate
PubChem CID6923547
Molecular FormulaC21H21O4-
Molecular Weight337.40 g/mol
Exact Mass337.14
IUPAC Namecis-(2S,4R)-2,4-diphenyl-3-propan-2-yloxycarbonylcyclobutane-1-carboxylate
SMILESCC(C)OC(=O)C1[C@H](c2ccccc2)C(C(=O)[O-])[C@@H]1c1ccccc1
InChIInChI=1S/C21H22O4/c1-13(2)25-21(24)19-16(14-9-5-3-6-10-14)18(20(22)23)17(19)15-11-7-4-8-12-15/h3-13,16-19H,1-2H3,(H,22,23)/p-1/t16-,17+,18?,19?
InChIKeyJPDDMZAETFWSGR-LPOKXYRGSA-M
XLogP2.50
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylate
CID 6921319
trans-(2S,4S)-3-(carboxylatomethoxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylate
CID 6970306
trans-(2R,4R)-3-(2-methylphenoxy)carbonyl-2,4-diphenylcyclobutane-1-carboxylate
CID 7375093
2,4-diphenyl-3-(1-phenylethoxycarbonyl)cyclobutane-1-carboxylic acid
CID 123842840
dipropan-2-yl (15R,16R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
CID 1101086
sodium 3-naphthalen-1-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylate
CID 156597128
cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 686165
trans-[(2S)-2-methylbutyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate
CID 11771260
cis-[(2S)-2-methylbutyl] (2R,3S)-2,3-diphenylcyclopropane-1-carboxylate
CID 11404071
dipropan-2-yl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 1119677
CID 158514754
CID 158514754
3-propan-2-yloxycarbonylcyclopropane-1,2-dicarboxylic acid
CID 175588676

Frequently Asked Questions

What is the IUPAC name of cis-(2S,4R)-2,4-diphenyl-3-propan-2-yloxycarbonylcyclobutane-1-carboxylate?
The IUPAC name of cis-(2S,4R)-2,4-diphenyl-3-propan-2-yloxycarbonylcyclobutane-1-carboxylate (CID 6923547) is cis-(2S,4R)-2,4-diphenyl-3-propan-2-yloxycarbonylcyclobutane-1-carboxylate.
What is the SMILES notation for cis-(2S,4R)-2,4-diphenyl-3-propan-2-yloxycarbonylcyclobutane-1-carboxylate?
The canonical SMILES for cis-(2S,4R)-2,4-diphenyl-3-propan-2-yloxycarbonylcyclobutane-1-carboxylate is CC(C)OC(=O)C1[C@H](c2ccccc2)C(C(=O)[O-])[C@@H]1c1ccccc1.
What is the InChIKey of cis-(2S,4R)-2,4-diphenyl-3-propan-2-yloxycarbonylcyclobutane-1-carboxylate?
The InChIKey is JPDDMZAETFWSGR-LPOKXYRGSA-M. The full InChI is InChI=1S/C21H22O4/c1-13(2)25-21(24)19-16(14-9-5-3-6-10-14)18(20(22)23)17(19)15-11-7-4-8-12-15/h3-13,16-19H,1-2H3,(H,22,23)/p-1/t16-,17+,18?,19?.
What are the key properties of cis-(2S,4R)-2,4-diphenyl-3-propan-2-yloxycarbonylcyclobutane-1-carboxylate?
cis-(2S,4R)-2,4-diphenyl-3-propan-2-yloxycarbonylcyclobutane-1-carboxylate has a molecular weight of 337.40 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,4R)-2,4-diphenyl-3-propan-2-yloxycarbonylcyclobutane-1-carboxylate is sourced from PubChem (CID 6923547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).