(2R)-6-(4-fluoro-2-methylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid

C16H18FNO3 — CID 129469820

IUPAC(2R)-6-(4-fluoro-2-methylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCc1cc(F)ccc1C(=O)N1CCC2(CC1)C[C@H]2C(=O)O
InChIInChI=1S/C16H18FNO3/c1-10-8-11(17)2-3-12(10)14(19)18-6-4-16(5-7-18)9-13(16)15(20)21/h2-3,8,13H,4-7,9H2,1H3,(H,20,21)/t13-/m0/s1
InChIKeyQDGRIPCDSBPFMI-ZDUSSCGKSA-N
MW291.32 g/mol
LogP2.46
Rot. Bonds2

About (2R)-6-(4-fluoro-2-methylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid

(2R)-6-(4-fluoro-2-methylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 129469820) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is (2R)-6-(4-fluoro-2-methylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-6-(4-fluoro-2-methylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID129469820
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Name(2R)-6-(4-fluoro-2-methylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCc1cc(F)ccc1C(=O)N1CCC2(CC1)C[C@H]2C(=O)O
InChIInChI=1S/C16H18FNO3/c1-10-8-11(17)2-3-12(10)14(19)18-6-4-16(5-7-18)9-13(16)15(20)21/h2-3,8,13H,4-7,9H2,1H3,(H,20,21)/t13-/m0/s1
InChIKeyQDGRIPCDSBPFMI-ZDUSSCGKSA-N
XLogP2.46
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-(2,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174873
6-[4-(3,4-dimethylphenyl)-2-fluorobenzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174992
6-(4-chloro-2-fluorobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 131963262
azetidin-1-yl-(4-fluoro-2-methylphenyl)methanone
CID 130163592
3-amino-1-(4-fluoro-2-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 107323009
6-(2,5-dimethylfuran-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175577
azepan-1-yl-(4-fluoro-2-methylphenyl)methanone
CID 112702240
6-(4-methyl-2-phenylsulfanylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120514656
(4-fluoro-2-methylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103820490
(4-fluoro-2-methylphenyl)-[(3R)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 97418059
6-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120514633
(3,3-diethylpyrrolidin-1-yl)-(4-fluoro-2-methylphenyl)methanone
CID 112702471

Frequently Asked Questions

What is the IUPAC name of (2R)-6-(4-fluoro-2-methylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of (2R)-6-(4-fluoro-2-methylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid (CID 129469820) is (2R)-6-(4-fluoro-2-methylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for (2R)-6-(4-fluoro-2-methylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for (2R)-6-(4-fluoro-2-methylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid is Cc1cc(F)ccc1C(=O)N1CCC2(CC1)C[C@H]2C(=O)O.
What is the InChIKey of (2R)-6-(4-fluoro-2-methylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is QDGRIPCDSBPFMI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18FNO3/c1-10-8-11(17)2-3-12(10)14(19)18-6-4-16(5-7-18)9-13(16)15(20)21/h2-3,8,13H,4-7,9H2,1H3,(H,20,21)/t13-/m0/s1.
What are the key properties of (2R)-6-(4-fluoro-2-methylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
(2R)-6-(4-fluoro-2-methylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 291.32 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-(4-fluoro-2-methylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 129469820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).