2-methyl-5-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)benzoic acid

C15H20N2O2 — CID 171477073

IUPAC2-methyl-5-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)benzoic acid
SMILESCc1ccc(N2CC3(CCN(C)C3)C2)cc1C(=O)O
InChIInChI=1S/C15H20N2O2/c1-11-3-4-12(7-13(11)14(18)19)17-9-15(10-17)5-6-16(2)8-15/h3-4,7H,5-6,8-10H2,1-2H3,(H,18,19)
InChIKeyIGZKUOSPMBCPCT-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.84
Rot. Bonds2

About 2-methyl-5-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)benzoic acid

2-methyl-5-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)benzoic acid (PubChem CID 171477073) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 2-methyl-5-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)benzoic acid.

Molecular Properties

Compound Name2-methyl-5-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)benzoic acid
PubChem CID171477073
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name2-methyl-5-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)benzoic acid
SMILESCc1ccc(N2CC3(CCN(C)C3)C2)cc1C(=O)O
InChIInChI=1S/C15H20N2O2/c1-11-3-4-12(7-13(11)14(18)19)17-9-15(10-17)5-6-16(2)8-15/h3-4,7H,5-6,8-10H2,1-2H3,(H,18,19)
InChIKeyIGZKUOSPMBCPCT-UHFFFAOYSA-N
XLogP1.84
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 66837
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CID 651721
3-(Piperidin-1-yl)benzoic acid
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3-Pyrrolidin-1-ylphthalic acid
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4-[[2,3-dihydro-1H-inden-5-yl(methyl)amino]methyl]benzoic acid
CID 155531001
3-(1-Oxo-1,3-dihydro-2H-isoindol-2-yl)benzoic acid
CID 15695118
2-(Bis(4-(dimethylamino)phenyl)methyl)-5-(dimethylamino)benzoic acid
CID 102063
o-Toluic acid, 5-bis(2-chloroethyl)amino-
CID 145818
o-Toluic acid, 3-bis(2-chloroethyl)amino-
CID 201436
3-(4-Methylpiperazin-1-yl)benzoic acid
CID 4741681
4-(Dimethylamino)-2-methylbenzoic acid
CID 11959004

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)benzoic acid?
The IUPAC name of 2-methyl-5-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)benzoic acid (CID 171477073) is 2-methyl-5-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)benzoic acid.
What is the SMILES notation for 2-methyl-5-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)benzoic acid?
The canonical SMILES for 2-methyl-5-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)benzoic acid is Cc1ccc(N2CC3(CCN(C)C3)C2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)benzoic acid?
The InChIKey is IGZKUOSPMBCPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-11-3-4-12(7-13(11)14(18)19)17-9-15(10-17)5-6-16(2)8-15/h3-4,7H,5-6,8-10H2,1-2H3,(H,18,19).
What are the key properties of 2-methyl-5-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)benzoic acid?
2-methyl-5-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)benzoic acid has a molecular weight of 260.34 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)benzoic acid is sourced from PubChem (CID 171477073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).