3-tert-butyl-1-(5-chloro-2-methoxyphenyl)cyclobutane-1-carboxylic acid

C16H21ClO3 — CID 65017164

IUPAC3-tert-butyl-1-(5-chloro-2-methoxyphenyl)cyclobutane-1-carboxylic acid
SMILESCOc1ccc(Cl)cc1C1(C(=O)O)CC(C(C)(C)C)C1
InChIInChI=1S/C16H21ClO3/c1-15(2,3)10-8-16(9-10,14(18)19)12-7-11(17)5-6-13(12)20-4/h5-7,10H,8-9H2,1-4H3,(H,18,19)
InChIKeyPYYWMXICDGOKAP-UHFFFAOYSA-N
MW296.79 g/mol
LogP4.13
Rot. Bonds3

About 3-tert-butyl-1-(5-chloro-2-methoxyphenyl)cyclobutane-1-carboxylic acid

3-tert-butyl-1-(5-chloro-2-methoxyphenyl)cyclobutane-1-carboxylic acid (PubChem CID 65017164) has the molecular formula C16H21ClO3 and a molecular weight of 296.79 g/mol. Its IUPAC name is 3-tert-butyl-1-(5-chloro-2-methoxyphenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-1-(5-chloro-2-methoxyphenyl)cyclobutane-1-carboxylic acid
PubChem CID65017164
Molecular FormulaC16H21ClO3
Molecular Weight296.79 g/mol
Exact Mass296.12
IUPAC Name3-tert-butyl-1-(5-chloro-2-methoxyphenyl)cyclobutane-1-carboxylic acid
SMILESCOc1ccc(Cl)cc1C1(C(=O)O)CC(C(C)(C)C)C1
InChIInChI=1S/C16H21ClO3/c1-15(2,3)10-8-16(9-10,14(18)19)12-7-11(17)5-6-13(12)20-4/h5-7,10H,8-9H2,1-4H3,(H,18,19)
InChIKeyPYYWMXICDGOKAP-UHFFFAOYSA-N
XLogP4.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.79
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-chloro-2-methoxyphenyl)cycloheptane-1-carboxylic acid
CID 28937782
1-(5-tert-butyl-2-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 82296346
[1-(5-chloro-2-methoxyphenyl)-2-methylcyclopropyl]methanol
CID 116842455
1-(7-chloro-3-methoxynaphthalen-2-yl)cyclopropane-1-carboxylic acid
CID 117443353
3-(5-chloro-2-methoxyphenyl)-3-fluorocyclobutan-1-amine
CID 112564095
3-(5-chloro-2-methoxyphenyl)-2-cyclopropyl-2-methylpropanoic acid
CID 83148269
1-(2,5-dichloro-3-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117466954
1-(5-chloro-2-methoxyphenyl)-3-phenylcyclobutan-1-amine
CID 65014865
tert-butyl 4-(5-chloro-2-methoxyphenyl)-4-methoxypiperidine-1-carboxylate
CID 58772528
1-(5-chloro-2,3-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 117394916
3-[(5-chloro-2-methoxyphenyl)methylamino]-3-methylbutanoic acid
CID 166241104
1-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699791

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(5-chloro-2-methoxyphenyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 3-tert-butyl-1-(5-chloro-2-methoxyphenyl)cyclobutane-1-carboxylic acid (CID 65017164) is 3-tert-butyl-1-(5-chloro-2-methoxyphenyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-1-(5-chloro-2-methoxyphenyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-tert-butyl-1-(5-chloro-2-methoxyphenyl)cyclobutane-1-carboxylic acid is COc1ccc(Cl)cc1C1(C(=O)O)CC(C(C)(C)C)C1.
What is the InChIKey of 3-tert-butyl-1-(5-chloro-2-methoxyphenyl)cyclobutane-1-carboxylic acid?
The InChIKey is PYYWMXICDGOKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO3/c1-15(2,3)10-8-16(9-10,14(18)19)12-7-11(17)5-6-13(12)20-4/h5-7,10H,8-9H2,1-4H3,(H,18,19).
What are the key properties of 3-tert-butyl-1-(5-chloro-2-methoxyphenyl)cyclobutane-1-carboxylic acid?
3-tert-butyl-1-(5-chloro-2-methoxyphenyl)cyclobutane-1-carboxylic acid has a molecular weight of 296.79 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(5-chloro-2-methoxyphenyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 65017164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).