(1R,2S,3R,4S)-3-(4-ethynylphenoxy)carbonyl-2-methyl-4-phenylcyclobutane-1-carboxylic acid

C21H18O4 — CID 130428367

IUPAC(1R,2S,3R,4S)-3-(4-ethynylphenoxy)carbonyl-2-methyl-4-phenylcyclobutane-1-carboxylic acid
SMILESC#Cc1ccc(OC(=O)[C@@H]2[C@@H](C)[C@@H](C(=O)O)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C21H18O4/c1-3-14-9-11-16(12-10-14)25-21(24)18-13(2)17(20(22)23)19(18)15-7-5-4-6-8-15/h1,4-13,17-19H,2H3,(H,22,23)/t13-,17+,18+,19-/m0/s1
InChIKeyJQMKXXJFSJALLK-CJODITQLSA-N
MW334.37 g/mol
LogP3.32
Rot. Bonds4

About (1R,2S,3R,4S)-3-(4-ethynylphenoxy)carbonyl-2-methyl-4-phenylcyclobutane-1-carboxylic acid

(1R,2S,3R,4S)-3-(4-ethynylphenoxy)carbonyl-2-methyl-4-phenylcyclobutane-1-carboxylic acid (PubChem CID 130428367) has the molecular formula C21H18O4 and a molecular weight of 334.37 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-(4-ethynylphenoxy)carbonyl-2-methyl-4-phenylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-(4-ethynylphenoxy)carbonyl-2-methyl-4-phenylcyclobutane-1-carboxylic acid
PubChem CID130428367
Molecular FormulaC21H18O4
Molecular Weight334.37 g/mol
Exact Mass334.12
IUPAC Name(1R,2S,3R,4S)-3-(4-ethynylphenoxy)carbonyl-2-methyl-4-phenylcyclobutane-1-carboxylic acid
SMILESC#Cc1ccc(OC(=O)[C@@H]2[C@@H](C)[C@@H](C(=O)O)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C21H18O4/c1-3-14-9-11-16(12-10-14)25-21(24)18-13(2)17(20(22)23)19(18)15-7-5-4-6-8-15/h1,4-13,17-19H,2H3,(H,22,23)/t13-,17+,18+,19-/m0/s1
InChIKeyJQMKXXJFSJALLK-CJODITQLSA-N
XLogP3.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 83481885
(1R,2R,3R,4R)-2-methyl-4-phenyl-3-[(1S,2R)-2-phenylcyclohexyl]oxycarbonylcyclobutane-1-carboxylic acid
CID 130428279
cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 686165
trans-(2R,3R)-3-[2-(1,3-benzodioxol-5-yl)phenoxy]carbonyl-2-methyl-4-phenylcyclobutane-1-carboxylic acid
CID 167007858
(4-ethynylphenyl) prop-2-enoate
CID 71343404
(1R,2R,3R,4R)-2-benzyl-3-naphthalen-2-yloxycarbonyl-4-phenylcyclobutane-1-carboxylic acid
CID 163602420
phenyl 16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
CID 176879243
3-butoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 171979757
(2R)-3-naphthalen-1-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 158508632
phenyl-(4-prop-2-ynoyloxyphenyl)iodanium
CID 153419260
1-[(2R,3S)-2,3-diphenylcyclopropyl]ethanone
CID 101070996
2,4-diphenyl-3-(1-phenylethoxycarbonyl)cyclobutane-1-carboxylic acid
CID 123842840

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-(4-ethynylphenoxy)carbonyl-2-methyl-4-phenylcyclobutane-1-carboxylic acid?
The IUPAC name of (1R,2S,3R,4S)-3-(4-ethynylphenoxy)carbonyl-2-methyl-4-phenylcyclobutane-1-carboxylic acid (CID 130428367) is (1R,2S,3R,4S)-3-(4-ethynylphenoxy)carbonyl-2-methyl-4-phenylcyclobutane-1-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4S)-3-(4-ethynylphenoxy)carbonyl-2-methyl-4-phenylcyclobutane-1-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4S)-3-(4-ethynylphenoxy)carbonyl-2-methyl-4-phenylcyclobutane-1-carboxylic acid is C#Cc1ccc(OC(=O)[C@@H]2[C@@H](C)[C@@H](C(=O)O)[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (1R,2S,3R,4S)-3-(4-ethynylphenoxy)carbonyl-2-methyl-4-phenylcyclobutane-1-carboxylic acid?
The InChIKey is JQMKXXJFSJALLK-CJODITQLSA-N. The full InChI is InChI=1S/C21H18O4/c1-3-14-9-11-16(12-10-14)25-21(24)18-13(2)17(20(22)23)19(18)15-7-5-4-6-8-15/h1,4-13,17-19H,2H3,(H,22,23)/t13-,17+,18+,19-/m0/s1.
What are the key properties of (1R,2S,3R,4S)-3-(4-ethynylphenoxy)carbonyl-2-methyl-4-phenylcyclobutane-1-carboxylic acid?
(1R,2S,3R,4S)-3-(4-ethynylphenoxy)carbonyl-2-methyl-4-phenylcyclobutane-1-carboxylic acid has a molecular weight of 334.37 g/mol, XLogP of 3.32, 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)-3-(4-ethynylphenoxy)carbonyl-2-methyl-4-phenylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 130428367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).