tert-butyl 2-[[6-(3-methoxypropyl)-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl]amino]acetate

C23H31NO6 — CID 91529077

IUPACtert-butyl 2-[[6-(3-methoxypropyl)-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl]amino]acetate
SMILESCOCCCc1ccc2c(c1)C(C)(C)C(=O)C(C(=O)NCC(=O)OC(C)(C)C)C2=O
InChIInChI=1S/C23H31NO6/c1-22(2,3)30-17(25)13-24-21(28)18-19(26)15-10-9-14(8-7-11-29-6)12-16(15)23(4,5)20(18)27/h9-10,12,18H,7-8,11,13H2,1-6H3,(H,24,28)
InChIKeyLNQJHWZPDQICGC-UHFFFAOYSA-N
MW417.50 g/mol
LogP2.38
Rot. Bonds7

About tert-butyl 2-[[6-(3-methoxypropyl)-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl]amino]acetate

tert-butyl 2-[[6-(3-methoxypropyl)-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl]amino]acetate (PubChem CID 91529077) has the molecular formula C23H31NO6 and a molecular weight of 417.50 g/mol. Its IUPAC name is tert-butyl 2-[[6-(3-methoxypropyl)-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[6-(3-methoxypropyl)-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl]amino]acetate
PubChem CID91529077
Molecular FormulaC23H31NO6
Molecular Weight417.50 g/mol
Exact Mass417.22
IUPAC Nametert-butyl 2-[[6-(3-methoxypropyl)-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl]amino]acetate
SMILESCOCCCc1ccc2c(c1)C(C)(C)C(=O)C(C(=O)NCC(=O)OC(C)(C)C)C2=O
InChIInChI=1S/C23H31NO6/c1-22(2,3)30-17(25)13-24-21(28)18-19(26)15-10-9-14(8-7-11-29-6)12-16(15)23(4,5)20(18)27/h9-10,12,18H,7-8,11,13H2,1-6H3,(H,24,28)
InChIKeyLNQJHWZPDQICGC-UHFFFAOYSA-N
XLogP2.38
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[6-(3-methoxypropyl)-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[6-(3-methoxypropyl)-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl]amino]acetate (CID 91529077) is tert-butyl 2-[[6-(3-methoxypropyl)-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[6-(3-methoxypropyl)-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[6-(3-methoxypropyl)-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl]amino]acetate is COCCCc1ccc2c(c1)C(C)(C)C(=O)C(C(=O)NCC(=O)OC(C)(C)C)C2=O.
What is the InChIKey of tert-butyl 2-[[6-(3-methoxypropyl)-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl]amino]acetate?
The InChIKey is LNQJHWZPDQICGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO6/c1-22(2,3)30-17(25)13-24-21(28)18-19(26)15-10-9-14(8-7-11-29-6)12-16(15)23(4,5)20(18)27/h9-10,12,18H,7-8,11,13H2,1-6H3,(H,24,28).
What are the key properties of tert-butyl 2-[[6-(3-methoxypropyl)-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl]amino]acetate?
tert-butyl 2-[[6-(3-methoxypropyl)-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl]amino]acetate has a molecular weight of 417.50 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[6-(3-methoxypropyl)-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl]amino]acetate is sourced from PubChem (CID 91529077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).