2-[[1-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid

C19H21F3N2O6 — CID 123614638

IUPAC2-[[1-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
SMILESCOc1cc(CN2C(=O)C(C(=O)NCC(=O)O)C(=O)CC2(C)C)ccc1C(F)(F)F
InChIInChI=1S/C19H21F3N2O6/c1-18(2)7-12(25)15(16(28)23-8-14(26)27)17(29)24(18)9-10-4-5-11(19(20,21)22)13(6-10)30-3/h4-6,15H,7-9H2,1-3H3,(H,23,28)(H,26,27)
InChIKeyFKCLOSHFVNVNEW-UHFFFAOYSA-N
MW430.38 g/mol
LogP1.61
Rot. Bonds6

About 2-[[1-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid

2-[[1-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid (PubChem CID 123614638) has the molecular formula C19H21F3N2O6 and a molecular weight of 430.38 g/mol. Its IUPAC name is 2-[[1-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
PubChem CID123614638
Molecular FormulaC19H21F3N2O6
Molecular Weight430.38 g/mol
Exact Mass430.14
IUPAC Name2-[[1-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
SMILESCOc1cc(CN2C(=O)C(C(=O)NCC(=O)O)C(=O)CC2(C)C)ccc1C(F)(F)F
InChIInChI=1S/C19H21F3N2O6/c1-18(2)7-12(25)15(16(28)23-8-14(26)27)17(29)24(18)9-10-4-5-11(19(20,21)22)13(6-10)30-3/h4-6,15H,7-9H2,1-3H3,(H,23,28)(H,26,27)
InChIKeyFKCLOSHFVNVNEW-UHFFFAOYSA-N
XLogP1.61
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[[1-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid with MolForge

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Related Compounds

2-[[1-[(4-cyclopentyloxyphenyl)methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123232549
2-[[1-[[4-(cyclobutylmethoxy)phenyl]methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123403750
2-[[1-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123866441
2-[[2,4-dioxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undecane-3-carbonyl]amino]acetic acid
CID 123912353
2-[[1-[(3-chloro-4-methoxyphenyl)methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid
CID 118176959
2-[[1-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123969463
2-[[1-[[4-(3,4-dichlorophenyl)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123340080
2-[[2,4-dioxo-1-[(4-pyridin-4-ylphenyl)methyl]piperidine-3-carbonyl]amino]acetic acid
CID 123407490
2-[[1-[(4-benzylphenyl)methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123809168
2-[[2,4-dioxo-1-[[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]methyl]piperidine-3-carbonyl]amino]acetic acid
CID 123580714
1-[3-methoxy-4-(trifluoromethyl)phenyl]-N-methylmethanamine;hydrochloride
CID 155970638
2-[5-methoxy-2-(trifluoromethyl)phenoxy]acetic acid
CID 142685473

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid (CID 123614638) is 2-[[1-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid is COc1cc(CN2C(=O)C(C(=O)NCC(=O)O)C(=O)CC2(C)C)ccc1C(F)(F)F.
What is the InChIKey of 2-[[1-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid?
The InChIKey is FKCLOSHFVNVNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O6/c1-18(2)7-12(25)15(16(28)23-8-14(26)27)17(29)24(18)9-10-4-5-11(19(20,21)22)13(6-10)30-3/h4-6,15H,7-9H2,1-3H3,(H,23,28)(H,26,27).
What are the key properties of 2-[[1-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid?
2-[[1-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid has a molecular weight of 430.38 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 123614638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).