6-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid

C20H26ClNO5 — CID 119174768

IUPAC6-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCOc1cc(C(=O)N2CCC3(CC2)CC3C(=O)O)cc(Cl)c1OCC(C)C
InChIInChI=1S/C20H26ClNO5/c1-12(2)11-27-17-15(21)8-13(9-16(17)26-3)18(23)22-6-4-20(5-7-22)10-14(20)19(24)25/h8-9,12,14H,4-7,10-11H2,1-3H3,(H,24,25)
InChIKeyDGFFWUINSAKCQU-UHFFFAOYSA-N
MW395.88 g/mol
LogP3.71
Rot. Bonds6

About 6-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid

6-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 119174768) has the molecular formula C20H26ClNO5 and a molecular weight of 395.88 g/mol. Its IUPAC name is 6-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID119174768
Molecular FormulaC20H26ClNO5
Molecular Weight395.88 g/mol
Exact Mass395.15
IUPAC Name6-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCOc1cc(C(=O)N2CCC3(CC2)CC3C(=O)O)cc(Cl)c1OCC(C)C
InChIInChI=1S/C20H26ClNO5/c1-12(2)11-27-17-15(21)8-13(9-16(17)26-3)18(23)22-6-4-20(5-7-22)10-14(20)19(24)25/h8-9,12,14H,4-7,10-11H2,1-3H3,(H,24,25)
InChIKeyDGFFWUINSAKCQU-UHFFFAOYSA-N
XLogP3.71
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.88
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid with MolForge

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Related Compounds

[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-piperidin-1-ylmethanone
CID 112759339
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401216
[4-(1-aminoethyl)piperidin-1-yl]-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 119518016
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 26758161
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-(4-cyclopentylpiperazin-1-yl)methanone
CID 55584592
6-[3-(2-methylpropoxy)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174556
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119543951
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 78777637
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 9081433
(2S,3S)-1-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]-2-methylpiperidine-3-carboxylic acid
CID 122114903
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 26199730
1-[4-[4-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone
CID 26959678

Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid (CID 119174768) is 6-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid is COc1cc(C(=O)N2CCC3(CC2)CC3C(=O)O)cc(Cl)c1OCC(C)C.
What is the InChIKey of 6-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is DGFFWUINSAKCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClNO5/c1-12(2)11-27-17-15(21)8-13(9-16(17)26-3)18(23)22-6-4-20(5-7-22)10-14(20)19(24)25/h8-9,12,14H,4-7,10-11H2,1-3H3,(H,24,25).
What are the key properties of 6-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
6-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 395.88 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 119174768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).