(1R,2R,3R,4R)-2-methyl-4-phenyl-3-[(1S,2R)-2-phenylcyclohexyl]oxycarbonylcyclobutane-1-carboxylic acid

C25H28O4 — CID 130428279

IUPAC(1R,2R,3R,4R)-2-methyl-4-phenyl-3-[(1S,2R)-2-phenylcyclohexyl]oxycarbonylcyclobutane-1-carboxylic acid
SMILESC[C@@H]1[C@@H](C(=O)O)[C@@H](c2ccccc2)[C@@H]1C(=O)O[C@H]1CCCC[C@@H]1c1ccccc1
InChIInChI=1S/C25H28O4/c1-16-21(24(26)27)23(18-12-6-3-7-13-18)22(16)25(28)29-20-15-9-8-14-19(20)17-10-4-2-5-11-17/h2-7,10-13,16,19-23H,8-9,14-15H2,1H3,(H,26,27)/t16-,19-,20+,21-,22-,23-/m1/s1
InChIKeyZCSBCMLPWLVUAX-CJHLONAUSA-N
MW392.50 g/mol
LogP5.01
Rot. Bonds5

About (1R,2R,3R,4R)-2-methyl-4-phenyl-3-[(1S,2R)-2-phenylcyclohexyl]oxycarbonylcyclobutane-1-carboxylic acid

(1R,2R,3R,4R)-2-methyl-4-phenyl-3-[(1S,2R)-2-phenylcyclohexyl]oxycarbonylcyclobutane-1-carboxylic acid (PubChem CID 130428279) has the molecular formula C25H28O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is (1R,2R,3R,4R)-2-methyl-4-phenyl-3-[(1S,2R)-2-phenylcyclohexyl]oxycarbonylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4R)-2-methyl-4-phenyl-3-[(1S,2R)-2-phenylcyclohexyl]oxycarbonylcyclobutane-1-carboxylic acid
PubChem CID130428279
Molecular FormulaC25H28O4
Molecular Weight392.50 g/mol
Exact Mass392.20
IUPAC Name(1R,2R,3R,4R)-2-methyl-4-phenyl-3-[(1S,2R)-2-phenylcyclohexyl]oxycarbonylcyclobutane-1-carboxylic acid
SMILESC[C@@H]1[C@@H](C(=O)O)[C@@H](c2ccccc2)[C@@H]1C(=O)O[C@H]1CCCC[C@@H]1c1ccccc1
InChIInChI=1S/C25H28O4/c1-16-21(24(26)27)23(18-12-6-3-7-13-18)22(16)25(28)29-20-15-9-8-14-19(20)17-10-4-2-5-11-17/h2-7,10-13,16,19-23H,8-9,14-15H2,1H3,(H,26,27)/t16-,19-,20+,21-,22-,23-/m1/s1
InChIKeyZCSBCMLPWLVUAX-CJHLONAUSA-N
XLogP5.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2R,3R,4R)-2-methyl-4-phenyl-3-[(1S,2R)-2-phenylcyclohexyl]oxycarbonylcyclobutane-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

[(1S)-2-phenylcyclohexyl] acetate
CID 130428408
3-O-tert-butyl 2-O-[(1R,2S)-2-phenylcyclohexyl] (1R,2S,3R,4S)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
CID 11825750
[(1R,2S)-2-phenylcyclohexyl] carbonochloridate
CID 15691294
[(1R,2S)-2-phenylcyclohexyl] N-[[(1R,2S)-2-phenylcyclohexyl]oxycarbonylamino]carbamate
CID 134883244
(2-phenylcyclohexyl) 2-oxoacetate
CID 13498606
2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 83481885
trans-[(1R,2S)-2-phenylcyclohexyl] (1S,2S)-2-tris(trimethylsilyl)silyloxycyclobutane-1-carboxylate
CID 11179951
[(2S)-2-phenylcyclohexyl] 3-phenylprop-2-ynoate
CID 2755291
(2-phenylcyclohexyl) 3-phenylprop-2-ynoate
CID 15189887
(1R,2S,3R,4S)-3-(4-ethynylphenoxy)carbonyl-2-methyl-4-phenylcyclobutane-1-carboxylic acid
CID 130428367
[(1R,2S)-2-buta-1,3-dien-2-yloxycyclohexyl]benzene
CID 102426491
(2-phenylcyclohexyl) 2-[dimethyl(phenyl)silyl]acetate
CID 102068633

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R)-2-methyl-4-phenyl-3-[(1S,2R)-2-phenylcyclohexyl]oxycarbonylcyclobutane-1-carboxylic acid?
The IUPAC name of (1R,2R,3R,4R)-2-methyl-4-phenyl-3-[(1S,2R)-2-phenylcyclohexyl]oxycarbonylcyclobutane-1-carboxylic acid (CID 130428279) is (1R,2R,3R,4R)-2-methyl-4-phenyl-3-[(1S,2R)-2-phenylcyclohexyl]oxycarbonylcyclobutane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,3R,4R)-2-methyl-4-phenyl-3-[(1S,2R)-2-phenylcyclohexyl]oxycarbonylcyclobutane-1-carboxylic acid?
The canonical SMILES for (1R,2R,3R,4R)-2-methyl-4-phenyl-3-[(1S,2R)-2-phenylcyclohexyl]oxycarbonylcyclobutane-1-carboxylic acid is C[C@@H]1[C@@H](C(=O)O)[C@@H](c2ccccc2)[C@@H]1C(=O)O[C@H]1CCCC[C@@H]1c1ccccc1.
What is the InChIKey of (1R,2R,3R,4R)-2-methyl-4-phenyl-3-[(1S,2R)-2-phenylcyclohexyl]oxycarbonylcyclobutane-1-carboxylic acid?
The InChIKey is ZCSBCMLPWLVUAX-CJHLONAUSA-N. The full InChI is InChI=1S/C25H28O4/c1-16-21(24(26)27)23(18-12-6-3-7-13-18)22(16)25(28)29-20-15-9-8-14-19(20)17-10-4-2-5-11-17/h2-7,10-13,16,19-23H,8-9,14-15H2,1H3,(H,26,27)/t16-,19-,20+,21-,22-,23-/m1/s1.
What are the key properties of (1R,2R,3R,4R)-2-methyl-4-phenyl-3-[(1S,2R)-2-phenylcyclohexyl]oxycarbonylcyclobutane-1-carboxylic acid?
(1R,2R,3R,4R)-2-methyl-4-phenyl-3-[(1S,2R)-2-phenylcyclohexyl]oxycarbonylcyclobutane-1-carboxylic acid has a molecular weight of 392.50 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R)-2-methyl-4-phenyl-3-[(1S,2R)-2-phenylcyclohexyl]oxycarbonylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 130428279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).