butanoic acid;tert-butyl 2-oxo-2-[4-(2-oxopiperidin-1-yl)anilino]acetate

C21H30N2O6 — CID 175795715

IUPACbutanoic acid;tert-butyl 2-oxo-2-[4-(2-oxopiperidin-1-yl)anilino]acetate
SMILESCC(C)(C)OC(=O)C(=O)Nc1ccc(N2CCCCC2=O)cc1.CCCC(=O)O
InChIInChI=1S/C17H22N2O4.C4H8O2/c1-17(2,3)23-16(22)15(21)18-12-7-9-13(10-8-12)19-11-5-4-6-14(19)20;1-2-3-4(5)6/h7-10H,4-6,11H2,1-3H3,(H,18,21);2-3H2,1H3,(H,5,6)
InChIKeyUAEXNRKUMXCZGD-UHFFFAOYSA-N
MW406.48 g/mol
LogP3.35
Rot. Bonds4

About butanoic acid;tert-butyl 2-oxo-2-[4-(2-oxopiperidin-1-yl)anilino]acetate

butanoic acid;tert-butyl 2-oxo-2-[4-(2-oxopiperidin-1-yl)anilino]acetate (PubChem CID 175795715) has the molecular formula C21H30N2O6 and a molecular weight of 406.48 g/mol. Its IUPAC name is butanoic acid;tert-butyl 2-oxo-2-[4-(2-oxopiperidin-1-yl)anilino]acetate.

Molecular Properties

Compound Namebutanoic acid;tert-butyl 2-oxo-2-[4-(2-oxopiperidin-1-yl)anilino]acetate
PubChem CID175795715
Molecular FormulaC21H30N2O6
Molecular Weight406.48 g/mol
Exact Mass406.21
IUPAC Namebutanoic acid;tert-butyl 2-oxo-2-[4-(2-oxopiperidin-1-yl)anilino]acetate
SMILESCC(C)(C)OC(=O)C(=O)Nc1ccc(N2CCCCC2=O)cc1.CCCC(=O)O
InChIInChI=1S/C17H22N2O4.C4H8O2/c1-17(2,3)23-16(22)15(21)18-12-7-9-13(10-8-12)19-11-5-4-6-14(19)20;1-2-3-4(5)6/h7-10H,4-6,11H2,1-3H3,(H,18,21);2-3H2,1H3,(H,5,6)
InChIKeyUAEXNRKUMXCZGD-UHFFFAOYSA-N
XLogP3.35
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 36570789
N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 7686436
2-ethoxy-N-[4-(2-oxopiperidin-1-yl)phenyl]acetamide
CID 7687285
N-[4-(2-oxopyrrolidin-1-yl)phenyl]cyclopropanecarboxamide
CID 7686385
N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]butanamide
CID 24551216
3-oxo-N-[4-(2-oxopyrrolidin-1-yl)phenyl]butanamide
CID 18072161
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7560939
1-(4-ethoxyphenyl)-5-oxo-N-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidine-3-carboxamide
CID 17498477
3-dimethoxyphosphoryl-N-[4-(2-oxopiperidin-1-yl)phenyl]propanamide
CID 87236403
1-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-propylthiourea
CID 8716486
N-(4-methoxyphenyl)-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 9042283
1-ethyl-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 8716477

Frequently Asked Questions

What is the IUPAC name of butanoic acid;tert-butyl 2-oxo-2-[4-(2-oxopiperidin-1-yl)anilino]acetate?
The IUPAC name of butanoic acid;tert-butyl 2-oxo-2-[4-(2-oxopiperidin-1-yl)anilino]acetate (CID 175795715) is butanoic acid;tert-butyl 2-oxo-2-[4-(2-oxopiperidin-1-yl)anilino]acetate.
What is the SMILES notation for butanoic acid;tert-butyl 2-oxo-2-[4-(2-oxopiperidin-1-yl)anilino]acetate?
The canonical SMILES for butanoic acid;tert-butyl 2-oxo-2-[4-(2-oxopiperidin-1-yl)anilino]acetate is CC(C)(C)OC(=O)C(=O)Nc1ccc(N2CCCCC2=O)cc1.CCCC(=O)O.
What is the InChIKey of butanoic acid;tert-butyl 2-oxo-2-[4-(2-oxopiperidin-1-yl)anilino]acetate?
The InChIKey is UAEXNRKUMXCZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4.C4H8O2/c1-17(2,3)23-16(22)15(21)18-12-7-9-13(10-8-12)19-11-5-4-6-14(19)20;1-2-3-4(5)6/h7-10H,4-6,11H2,1-3H3,(H,18,21);2-3H2,1H3,(H,5,6).
What are the key properties of butanoic acid;tert-butyl 2-oxo-2-[4-(2-oxopiperidin-1-yl)anilino]acetate?
butanoic acid;tert-butyl 2-oxo-2-[4-(2-oxopiperidin-1-yl)anilino]acetate has a molecular weight of 406.48 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;tert-butyl 2-oxo-2-[4-(2-oxopiperidin-1-yl)anilino]acetate is sourced from PubChem (CID 175795715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).