5-[[1-(4-tert-butyl-2-nitrophenyl)-6-oxopiperidin-2-yl]methoxymethyl]thiophene-2-carboxylate

C22H25N2O6S- — CID 24767916

IUPAC5-[[1-(4-tert-butyl-2-nitrophenyl)-6-oxopiperidin-2-yl]methoxymethyl]thiophene-2-carboxylate
SMILESCC(C)(C)c1ccc(N2C(=O)CCCC2COCc2ccc(C(=O)[O-])s2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H26N2O6S/c1-22(2,3)14-7-9-17(18(11-14)24(28)29)23-15(5-4-6-20(23)25)12-30-13-16-8-10-19(31-16)21(26)27/h7-11,15H,4-6,12-13H2,1-3H3,(H,26,27)/p-1
InChIKeyAREJOALEXJNNNB-UHFFFAOYSA-M
MW445.52 g/mol
LogP3.42
Rot. Bonds7

About 5-[[1-(4-tert-butyl-2-nitrophenyl)-6-oxopiperidin-2-yl]methoxymethyl]thiophene-2-carboxylate

5-[[1-(4-tert-butyl-2-nitrophenyl)-6-oxopiperidin-2-yl]methoxymethyl]thiophene-2-carboxylate (PubChem CID 24767916) has the molecular formula C22H25N2O6S- and a molecular weight of 445.52 g/mol. Its IUPAC name is 5-[[1-(4-tert-butyl-2-nitrophenyl)-6-oxopiperidin-2-yl]methoxymethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Name5-[[1-(4-tert-butyl-2-nitrophenyl)-6-oxopiperidin-2-yl]methoxymethyl]thiophene-2-carboxylate
PubChem CID24767916
Molecular FormulaC22H25N2O6S-
Molecular Weight445.52 g/mol
Exact Mass445.14
IUPAC Name5-[[1-(4-tert-butyl-2-nitrophenyl)-6-oxopiperidin-2-yl]methoxymethyl]thiophene-2-carboxylate
SMILESCC(C)(C)c1ccc(N2C(=O)CCCC2COCc2ccc(C(=O)[O-])s2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H26N2O6S/c1-22(2,3)14-7-9-17(18(11-14)24(28)29)23-15(5-4-6-20(23)25)12-30-13-16-8-10-19(31-16)21(26)27/h7-11,15H,4-6,12-13H2,1-3H3,(H,26,27)/p-1
InChIKeyAREJOALEXJNNNB-UHFFFAOYSA-M
XLogP3.42
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-2-nitrophenolate
CID 101202828
trans-(1R,4R)-2-(4-tert-butyl-2-nitrophenyl)-4-isocyano-3-(2H-thiophen-2-id-5-ylmethoxymethyl)cyclopentan-1-ol;yttrium
CID 58260095
1-[1-[4-(methoxymethyl)-2-nitrophenyl]piperidin-4-yl]piperidin-2-one
CID 71144975
(2R)-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 7200490
(4-tert-butyl-2-nitrophenyl)-morpholin-4-ylmethanone
CID 118370997
methyl 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]-3-methylbutanoate
CID 122587405
ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 2973407
(3,3-dimethyl-2-oxobutyl) 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 7894519
1-(4-tert-butyl-2-nitrophenyl)ethanone
CID 3490198
ethyl (3R)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylate
CID 40649668
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 120549160
2-(4-tert-butyl-2-nitrophenoxy)-1-morpholin-4-ylethanone
CID 57292963

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-tert-butyl-2-nitrophenyl)-6-oxopiperidin-2-yl]methoxymethyl]thiophene-2-carboxylate?
The IUPAC name of 5-[[1-(4-tert-butyl-2-nitrophenyl)-6-oxopiperidin-2-yl]methoxymethyl]thiophene-2-carboxylate (CID 24767916) is 5-[[1-(4-tert-butyl-2-nitrophenyl)-6-oxopiperidin-2-yl]methoxymethyl]thiophene-2-carboxylate.
What is the SMILES notation for 5-[[1-(4-tert-butyl-2-nitrophenyl)-6-oxopiperidin-2-yl]methoxymethyl]thiophene-2-carboxylate?
The canonical SMILES for 5-[[1-(4-tert-butyl-2-nitrophenyl)-6-oxopiperidin-2-yl]methoxymethyl]thiophene-2-carboxylate is CC(C)(C)c1ccc(N2C(=O)CCCC2COCc2ccc(C(=O)[O-])s2)c([N+](=O)[O-])c1.
What is the InChIKey of 5-[[1-(4-tert-butyl-2-nitrophenyl)-6-oxopiperidin-2-yl]methoxymethyl]thiophene-2-carboxylate?
The InChIKey is AREJOALEXJNNNB-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H26N2O6S/c1-22(2,3)14-7-9-17(18(11-14)24(28)29)23-15(5-4-6-20(23)25)12-30-13-16-8-10-19(31-16)21(26)27/h7-11,15H,4-6,12-13H2,1-3H3,(H,26,27)/p-1.
What are the key properties of 5-[[1-(4-tert-butyl-2-nitrophenyl)-6-oxopiperidin-2-yl]methoxymethyl]thiophene-2-carboxylate?
5-[[1-(4-tert-butyl-2-nitrophenyl)-6-oxopiperidin-2-yl]methoxymethyl]thiophene-2-carboxylate has a molecular weight of 445.52 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-tert-butyl-2-nitrophenyl)-6-oxopiperidin-2-yl]methoxymethyl]thiophene-2-carboxylate is sourced from PubChem (CID 24767916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).