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

C22H28N2O6 — CID 123232549

IUPAC2-[[1-[(4-cyclopentyloxyphenyl)methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
SMILESCC1(C)CC(=O)C(C(=O)NCC(=O)O)C(=O)N1Cc1ccc(OC2CCCC2)cc1
InChIInChI=1S/C22H28N2O6/c1-22(2)11-17(25)19(20(28)23-12-18(26)27)21(29)24(22)13-14-7-9-16(10-8-14)30-15-5-3-4-6-15/h7-10,15,19H,3-6,11-13H2,1-2H3,(H,23,28)(H,26,27)
InChIKeySRABXEXXUNTWRU-UHFFFAOYSA-N
MW416.47 g/mol
LogP1.90
Rot. Bonds7

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

2-[[1-[(4-cyclopentyloxyphenyl)methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid (PubChem CID 123232549) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is 2-[[1-[(4-cyclopentyloxyphenyl)methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(4-cyclopentyloxyphenyl)methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
PubChem CID123232549
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Name2-[[1-[(4-cyclopentyloxyphenyl)methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
SMILESCC1(C)CC(=O)C(C(=O)NCC(=O)O)C(=O)N1Cc1ccc(OC2CCCC2)cc1
InChIInChI=1S/C22H28N2O6/c1-22(2)11-17(25)19(20(28)23-12-18(26)27)21(29)24(22)13-14-7-9-16(10-8-14)30-15-5-3-4-6-15/h7-10,15,19H,3-6,11-13H2,1-2H3,(H,23,28)(H,26,27)
InChIKeySRABXEXXUNTWRU-UHFFFAOYSA-N
XLogP1.90
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

2-[[1-[[4-(cyclobutylmethoxy)phenyl]methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123403750
2-[[1-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123614638
2-[[2,4-dioxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undecane-3-carbonyl]amino]acetic acid
CID 123912353
2-[[1-[(4-cyclopentyloxyphenyl)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118177025
2-[[2,4-dioxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-azaspiro[5.5]undecane-3-carbonyl]amino]acetic acid
CID 123645390
2-[[1-[(4-cyclopropylphenyl)methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid
CID 118176968
2-[[1-[(4-benzylphenyl)methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123809168
2-[[1-[[4-(4-tert-butylphenyl)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123354299
1-[2-(4-cyclopentyloxyphenyl)ethyl]-3-propan-2-ylurea
CID 110775776
2-[[2,4-dioxo-1-[(4-pyridin-4-ylphenyl)methyl]piperidine-3-carbonyl]amino]acetic acid
CID 123407490
2-[(4-cyclopentyloxyphenyl)methyl-methylamino]acetic acid
CID 98017404
N-[(3aS,7aS)-5-acetyl-2-[(4-cyclopentyloxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide
CID 110137050

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-cyclopentyloxyphenyl)methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-[(4-cyclopentyloxyphenyl)methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid (CID 123232549) is 2-[[1-[(4-cyclopentyloxyphenyl)methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[(4-cyclopentyloxyphenyl)methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[(4-cyclopentyloxyphenyl)methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid is CC1(C)CC(=O)C(C(=O)NCC(=O)O)C(=O)N1Cc1ccc(OC2CCCC2)cc1.
What is the InChIKey of 2-[[1-[(4-cyclopentyloxyphenyl)methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid?
The InChIKey is SRABXEXXUNTWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6/c1-22(2)11-17(25)19(20(28)23-12-18(26)27)21(29)24(22)13-14-7-9-16(10-8-14)30-15-5-3-4-6-15/h7-10,15,19H,3-6,11-13H2,1-2H3,(H,23,28)(H,26,27).
What are the key properties of 2-[[1-[(4-cyclopentyloxyphenyl)methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid?
2-[[1-[(4-cyclopentyloxyphenyl)methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid has a molecular weight of 416.47 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-cyclopentyloxyphenyl)methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 123232549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).