1-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl)cyclobutane-1-carboxylic acid

C16H17ClO4 — CID 117493597

IUPAC1-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2cc3c(cc2Cl)OC2(CCCC2)O3)CCC1
InChIInChI=1S/C16H17ClO4/c17-11-9-13-12(20-16(21-13)6-1-2-7-16)8-10(11)15(14(18)19)4-3-5-15/h8-9H,1-7H2,(H,18,19)
InChIKeyLRILTPDPIUPNHR-UHFFFAOYSA-N
MW308.76 g/mol
LogP3.89
Rot. Bonds2

About 1-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl)cyclobutane-1-carboxylic acid

1-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl)cyclobutane-1-carboxylic acid (PubChem CID 117493597) has the molecular formula C16H17ClO4 and a molecular weight of 308.76 g/mol. Its IUPAC name is 1-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl)cyclobutane-1-carboxylic acid
PubChem CID117493597
Molecular FormulaC16H17ClO4
Molecular Weight308.76 g/mol
Exact Mass308.08
IUPAC Name1-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2cc3c(cc2Cl)OC2(CCCC2)O3)CCC1
InChIInChI=1S/C16H17ClO4/c17-11-9-13-12(20-16(21-13)6-1-2-7-16)8-10(11)15(14(18)19)4-3-5-15/h8-9H,1-7H2,(H,18,19)
InChIKeyLRILTPDPIUPNHR-UHFFFAOYSA-N
XLogP3.89
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.76
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
CID 117425116
1-(6-chloro-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid
CID 117389694
1-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl)cyclopropan-1-ol
CID 117420668
1-(6-chloro-4H-1,3-benzodioxin-7-yl)cyclobutane-1-carboxylic acid
CID 117425098
1-(2,5-dichloro-4-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117466952
1-(2-chloro-5-fluorophenyl)cyclopentane-1-carboxylic acid
CID 82622172
1-(2-chloro-4-methylphenyl)cyclopentane-1-carboxylic acid
CID 117349897
6-aminospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-carboxylic acid
CID 84797262
1-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid
CID 117429545
1-(4-chloro-2,3-dihydroxyphenyl)cyclopentane-1-carboxylic acid
CID 117394993
1-(3-chloro-2-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 82618262
1-(2-chloro-5-methylsulfanylphenyl)cyclobutane-1-carboxylic acid
CID 117395420

Frequently Asked Questions

What is the IUPAC name of 1-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl)cyclobutane-1-carboxylic acid (CID 117493597) is 1-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl)cyclobutane-1-carboxylic acid is O=C(O)C1(c2cc3c(cc2Cl)OC2(CCCC2)O3)CCC1.
What is the InChIKey of 1-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl)cyclobutane-1-carboxylic acid?
The InChIKey is LRILTPDPIUPNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO4/c17-11-9-13-12(20-16(21-13)6-1-2-7-16)8-10(11)15(14(18)19)4-3-5-15/h8-9H,1-7H2,(H,18,19).
What are the key properties of 1-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl)cyclobutane-1-carboxylic acid?
1-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl)cyclobutane-1-carboxylic acid has a molecular weight of 308.76 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117493597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).