trans-(2S,4S)-3-(carboxylatomethoxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylate

C20H16O6-2 — CID 6970306

IUPACtrans-(2S,4S)-3-(carboxylatomethoxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylate
SMILESO=C([O-])COC(=O)C1[C@@H](c2ccccc2)C(C(=O)[O-])[C@@H]1c1ccccc1
InChIInChI=1S/C20H18O6/c21-14(22)11-26-20(25)18-15(12-7-3-1-4-8-12)17(19(23)24)16(18)13-9-5-2-6-10-13/h1-10,15-18H,11H2,(H,21,22)(H,23,24)/p-2/t15-,16-,17?,18?/m0/s1
InChIKeyYDCIZKWYNIMQJI-VYMRPNJYSA-L
MW352.34 g/mol
LogP-0.16
Rot. Bonds6

About trans-(2S,4S)-3-(carboxylatomethoxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylate

trans-(2S,4S)-3-(carboxylatomethoxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylate (PubChem CID 6970306) has the molecular formula C20H16O6-2 and a molecular weight of 352.34 g/mol. Its IUPAC name is trans-(2S,4S)-3-(carboxylatomethoxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylate.

Molecular Properties

Compound Nametrans-(2S,4S)-3-(carboxylatomethoxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylate
PubChem CID6970306
Molecular FormulaC20H16O6-2
Molecular Weight352.34 g/mol
Exact Mass352.10
IUPAC Nametrans-(2S,4S)-3-(carboxylatomethoxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylate
SMILESO=C([O-])COC(=O)C1[C@@H](c2ccccc2)C(C(=O)[O-])[C@@H]1c1ccccc1
InChIInChI=1S/C20H18O6/c21-14(22)11-26-20(25)18-15(12-7-3-1-4-8-12)17(19(23)24)16(18)13-9-5-2-6-10-13/h1-10,15-18H,11H2,(H,21,22)(H,23,24)/p-2/t15-,16-,17?,18?/m0/s1
InChIKeyYDCIZKWYNIMQJI-VYMRPNJYSA-L
XLogP-0.16
TPSA106.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylate
CID 6921319
cis-(2S,4R)-2,4-diphenyl-3-propan-2-yloxycarbonylcyclobutane-1-carboxylate
CID 6923547
trans-(2R,4R)-3-(2-methylphenoxy)carbonyl-2,4-diphenylcyclobutane-1-carboxylate
CID 7375093
sodium 3-naphthalen-1-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylate
CID 156597128
trans-(2R,4R)-2,4-diphenyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid
CID 2275154
trans-(2S,4S)-3-(2-hydroxyethoxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylic acid
CID 7438662
cis-(2R,4S)-2,4-diphenyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid
CID 2275150
ethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718690
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
3-butoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 171979757
trans-(2R,4R)-3-hexoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 7375089
trans-(2R,4R)-3-[(4-bromophenyl)methoxycarbonyl]-2,4-diphenylcyclobutane-1-carboxylic acid
CID 156666228

Frequently Asked Questions

What is the IUPAC name of trans-(2S,4S)-3-(carboxylatomethoxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylate?
The IUPAC name of trans-(2S,4S)-3-(carboxylatomethoxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylate (CID 6970306) is trans-(2S,4S)-3-(carboxylatomethoxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylate.
What is the SMILES notation for trans-(2S,4S)-3-(carboxylatomethoxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylate?
The canonical SMILES for trans-(2S,4S)-3-(carboxylatomethoxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylate is O=C([O-])COC(=O)C1[C@@H](c2ccccc2)C(C(=O)[O-])[C@@H]1c1ccccc1.
What is the InChIKey of trans-(2S,4S)-3-(carboxylatomethoxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylate?
The InChIKey is YDCIZKWYNIMQJI-VYMRPNJYSA-L. The full InChI is InChI=1S/C20H18O6/c21-14(22)11-26-20(25)18-15(12-7-3-1-4-8-12)17(19(23)24)16(18)13-9-5-2-6-10-13/h1-10,15-18H,11H2,(H,21,22)(H,23,24)/p-2/t15-,16-,17?,18?/m0/s1.
What are the key properties of trans-(2S,4S)-3-(carboxylatomethoxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylate?
trans-(2S,4S)-3-(carboxylatomethoxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylate has a molecular weight of 352.34 g/mol, XLogP of -0.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,4S)-3-(carboxylatomethoxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylate is sourced from PubChem (CID 6970306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).