(1R,2S,3R,4S)-4-cyclohexyloxycarbonyl-5-methyl-1-phenylbicyclo[1.1.1]pentane-2-carboxylic acid

C20H24O4 — CID 130428415

IUPAC(1R,2S,3R,4S)-4-cyclohexyloxycarbonyl-5-methyl-1-phenylbicyclo[1.1.1]pentane-2-carboxylic acid
SMILESCC1[C@@H]2[C@H](C(=O)O)[C@@]1(c1ccccc1)[C@H]2C(=O)OC1CCCCC1
InChIInChI=1S/C20H24O4/c1-12-15-16(18(21)22)20(12,13-8-4-2-5-9-13)17(15)19(23)24-14-10-6-3-7-11-14/h2,4-5,8-9,12,14-17H,3,6-7,10-11H2,1H3,(H,21,22)/t12?,15-,16-,17-,20-/m1/s1
InChIKeyWNSQEAWJEURZFS-VCHSLFEDSA-N
MW328.41 g/mol
LogP3.40
Rot. Bonds4

About (1R,2S,3R,4S)-4-cyclohexyloxycarbonyl-5-methyl-1-phenylbicyclo[1.1.1]pentane-2-carboxylic acid

(1R,2S,3R,4S)-4-cyclohexyloxycarbonyl-5-methyl-1-phenylbicyclo[1.1.1]pentane-2-carboxylic acid (PubChem CID 130428415) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is (1R,2S,3R,4S)-4-cyclohexyloxycarbonyl-5-methyl-1-phenylbicyclo[1.1.1]pentane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4S)-4-cyclohexyloxycarbonyl-5-methyl-1-phenylbicyclo[1.1.1]pentane-2-carboxylic acid
PubChem CID130428415
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name(1R,2S,3R,4S)-4-cyclohexyloxycarbonyl-5-methyl-1-phenylbicyclo[1.1.1]pentane-2-carboxylic acid
SMILESCC1[C@@H]2[C@H](C(=O)O)[C@@]1(c1ccccc1)[C@H]2C(=O)OC1CCCCC1
InChIInChI=1S/C20H24O4/c1-12-15-16(18(21)22)20(12,13-8-4-2-5-9-13)17(15)19(23)24-14-10-6-3-7-11-14/h2,4-5,8-9,12,14-17H,3,6-7,10-11H2,1H3,(H,21,22)/t12?,15-,16-,17-,20-/m1/s1
InChIKeyWNSQEAWJEURZFS-VCHSLFEDSA-N
XLogP3.40
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2S,3R,4S)-4-cyclohexyloxycarbonyl-5-methyl-1-phenylbicyclo[1.1.1]pentane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

cyclohexyl 1-phenylcyclohexane-1-carboxylate
CID 54206862
(15R,16S)-16-cyclohexyloxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 6989832
(2R,4R)-1-phenylbicyclo[1.1.0]butane-2,4-dicarboxylic acid
CID 135362082
methyl 7-phenylbicyclo[4.1.0]heptane-7-carboxylate
CID 22084933
cyclohexyl 2-phenylacetate;methyl 2-phenylacetate
CID 5314269
dicyclohexyl benzene-1,2-dicarboxylate;methane
CID 160634913
dicyclohexyl 2-phenylpropanedioate
CID 130210180
dicyclohexyl benzene-1,2-dicarboxylate;2-methoxy-2-methylpropane
CID 67920128
4-cyclohexyloxycarbonylcyclohexane-1-carboxylic acid
CID 23444122
piperidin-4-yl 1-phenylcycloheptane-1-carboxylate
CID 90705729
methyl (1R,7R)-1-methoxy-7-phenylbicyclo[5.1.0]octane-8-carboxylate
CID 134907445
cyclohexyl 2-(4-phenylphenoxy)propanoate
CID 23961617

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-4-cyclohexyloxycarbonyl-5-methyl-1-phenylbicyclo[1.1.1]pentane-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4S)-4-cyclohexyloxycarbonyl-5-methyl-1-phenylbicyclo[1.1.1]pentane-2-carboxylic acid (CID 130428415) is (1R,2S,3R,4S)-4-cyclohexyloxycarbonyl-5-methyl-1-phenylbicyclo[1.1.1]pentane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4S)-4-cyclohexyloxycarbonyl-5-methyl-1-phenylbicyclo[1.1.1]pentane-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4S)-4-cyclohexyloxycarbonyl-5-methyl-1-phenylbicyclo[1.1.1]pentane-2-carboxylic acid is CC1[C@@H]2[C@H](C(=O)O)[C@@]1(c1ccccc1)[C@H]2C(=O)OC1CCCCC1.
What is the InChIKey of (1R,2S,3R,4S)-4-cyclohexyloxycarbonyl-5-methyl-1-phenylbicyclo[1.1.1]pentane-2-carboxylic acid?
The InChIKey is WNSQEAWJEURZFS-VCHSLFEDSA-N. The full InChI is InChI=1S/C20H24O4/c1-12-15-16(18(21)22)20(12,13-8-4-2-5-9-13)17(15)19(23)24-14-10-6-3-7-11-14/h2,4-5,8-9,12,14-17H,3,6-7,10-11H2,1H3,(H,21,22)/t12?,15-,16-,17-,20-/m1/s1.
What are the key properties of (1R,2S,3R,4S)-4-cyclohexyloxycarbonyl-5-methyl-1-phenylbicyclo[1.1.1]pentane-2-carboxylic acid?
(1R,2S,3R,4S)-4-cyclohexyloxycarbonyl-5-methyl-1-phenylbicyclo[1.1.1]pentane-2-carboxylic acid has a molecular weight of 328.41 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-4-cyclohexyloxycarbonyl-5-methyl-1-phenylbicyclo[1.1.1]pentane-2-carboxylic acid is sourced from PubChem (CID 130428415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).