tert-butyl 4-[2-[1-[(1S)-2,4-dioxocyclohexyl]benzo[e][1,2]benzoxazol-7-yl]oxyethyl-methylamino]piperidine-1-carboxylate

C30H37N3O6 — CID 164963223

IUPACtert-butyl 4-[2-[1-[(1S)-2,4-dioxocyclohexyl]benzo[e][1,2]benzoxazol-7-yl]oxyethyl-methylamino]piperidine-1-carboxylate
SMILESCN(CCOc1ccc2c(ccc3onc([C@@H]4CCC(=O)CC4=O)c32)c1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C30H37N3O6/c1-30(2,3)38-29(36)33-13-11-20(12-14-33)32(4)15-16-37-22-7-9-23-19(17-22)5-10-26-27(23)28(31-39-26)24-8-6-21(34)18-25(24)35/h5,7,9-10,17,20,24H,6,8,11-16,18H2,1-4H3/t24-/m1/s1
InChIKeyPOGFMNJSSADFRB-XMMPIXPASA-N
MW535.64 g/mol
LogP5.10
Rot. Bonds6

About tert-butyl 4-[2-[1-[(1S)-2,4-dioxocyclohexyl]benzo[e][1,2]benzoxazol-7-yl]oxyethyl-methylamino]piperidine-1-carboxylate

tert-butyl 4-[2-[1-[(1S)-2,4-dioxocyclohexyl]benzo[e][1,2]benzoxazol-7-yl]oxyethyl-methylamino]piperidine-1-carboxylate (PubChem CID 164963223) has the molecular formula C30H37N3O6 and a molecular weight of 535.64 g/mol. Its IUPAC name is tert-butyl 4-[2-[1-[(1S)-2,4-dioxocyclohexyl]benzo[e][1,2]benzoxazol-7-yl]oxyethyl-methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[1-[(1S)-2,4-dioxocyclohexyl]benzo[e][1,2]benzoxazol-7-yl]oxyethyl-methylamino]piperidine-1-carboxylate
PubChem CID164963223
Molecular FormulaC30H37N3O6
Molecular Weight535.64 g/mol
Exact Mass535.27
IUPAC Nametert-butyl 4-[2-[1-[(1S)-2,4-dioxocyclohexyl]benzo[e][1,2]benzoxazol-7-yl]oxyethyl-methylamino]piperidine-1-carboxylate
SMILESCN(CCOc1ccc2c(ccc3onc([C@@H]4CCC(=O)CC4=O)c32)c1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C30H37N3O6/c1-30(2,3)38-29(36)33-13-11-20(12-14-33)32(4)15-16-37-22-7-9-23-19(17-22)5-10-26-27(23)28(31-39-26)24-8-6-21(34)18-25(24)35/h5,7,9-10,17,20,24H,6,8,11-16,18H2,1-4H3/t24-/m1/s1
InChIKeyPOGFMNJSSADFRB-XMMPIXPASA-N
XLogP5.10
TPSA102.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.64
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]oxyethyl-methylamino]piperidine-1-carboxylate
CID 161398393
(4R)-4-[7-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione
CID 164963222
4-[7-[2-[cyclohexyl(methyl)amino]ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione
CID 165038942
tert-butyl 4-[3-[[9-(2,4-dioxocyclohexyl)-7H-cyclopenta[f]quinolin-3-yl]oxy]propyl]piperidine-1-carboxylate;4-[7-(3-cyclohexylpropoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-[methyl(oxan-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
CID 160611864
N-[3-[1-[(1R)-2,4-dioxocyclohexyl]benzo[e][1,2]benzoxazol-7-yl]oxyphenyl]acetamide
CID 165036265
4-[7-(4-methoxybutyl)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione
CID 165012570
tert-butyl 4-[2-[1-[(3S)-2,6-dioxopiperidin-3-yl]benzo[e][1]benzofuran-7-yl]oxyethylamino]piperidine-1-carboxylate
CID 160599860
(3S)-3-[7-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethoxy]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
CID 166649129
(3R)-3-[7-(difluoromethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
CID 166649093
tert-butyl 4-[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidine-1-carboxylate
CID 58817530
(4R)-4-[7-(3-pyrrolidin-1-ylpropoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
CID 157406757
tert-butyl 4-[naphthalene-2-carbonyl-[4-(naphthalene-2-carbonyloxy)butyl]amino]piperidine-1-carboxylate
CID 59983218

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[1-[(1S)-2,4-dioxocyclohexyl]benzo[e][1,2]benzoxazol-7-yl]oxyethyl-methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[1-[(1S)-2,4-dioxocyclohexyl]benzo[e][1,2]benzoxazol-7-yl]oxyethyl-methylamino]piperidine-1-carboxylate (CID 164963223) is tert-butyl 4-[2-[1-[(1S)-2,4-dioxocyclohexyl]benzo[e][1,2]benzoxazol-7-yl]oxyethyl-methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[1-[(1S)-2,4-dioxocyclohexyl]benzo[e][1,2]benzoxazol-7-yl]oxyethyl-methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[1-[(1S)-2,4-dioxocyclohexyl]benzo[e][1,2]benzoxazol-7-yl]oxyethyl-methylamino]piperidine-1-carboxylate is CN(CCOc1ccc2c(ccc3onc([C@@H]4CCC(=O)CC4=O)c32)c1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-[1-[(1S)-2,4-dioxocyclohexyl]benzo[e][1,2]benzoxazol-7-yl]oxyethyl-methylamino]piperidine-1-carboxylate?
The InChIKey is POGFMNJSSADFRB-XMMPIXPASA-N. The full InChI is InChI=1S/C30H37N3O6/c1-30(2,3)38-29(36)33-13-11-20(12-14-33)32(4)15-16-37-22-7-9-23-19(17-22)5-10-26-27(23)28(31-39-26)24-8-6-21(34)18-25(24)35/h5,7,9-10,17,20,24H,6,8,11-16,18H2,1-4H3/t24-/m1/s1.
What are the key properties of tert-butyl 4-[2-[1-[(1S)-2,4-dioxocyclohexyl]benzo[e][1,2]benzoxazol-7-yl]oxyethyl-methylamino]piperidine-1-carboxylate?
tert-butyl 4-[2-[1-[(1S)-2,4-dioxocyclohexyl]benzo[e][1,2]benzoxazol-7-yl]oxyethyl-methylamino]piperidine-1-carboxylate has a molecular weight of 535.64 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[1-[(1S)-2,4-dioxocyclohexyl]benzo[e][1,2]benzoxazol-7-yl]oxyethyl-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 164963223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).