tert-butyl N-[(5-ethyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)amino]carbamate;5-ethyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide;2,2,2-trifluoroacetaldehyde

C29H37F3N4O9 — CID 158346359

IUPACtert-butyl N-[(5-ethyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)amino]carbamate;5-ethyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide;2,2,2-trifluoroacetaldehyde
SMILESCCc1c(C(=O)NN)ccc2c1OCCO2.CCc1c(C(=O)NNC(=O)OC(C)(C)C)ccc2c1OCCO2.O=CC(F)(F)F
InChIInChI=1S/C16H22N2O5.C11H14N2O3.C2HF3O/c1-5-10-11(6-7-12-13(10)22-9-8-21-12)14(19)17-18-15(20)23-16(2,3)4;1-2-7-8(11(14)13-12)3-4-9-10(7)16-6-5-15-9;3-2(4,5)1-6/h6-7H,5,8-9H2,1-4H3,(H,17,19)(H,18,20);3-4H,2,5-6,12H2,1H3,(H,13,14);1H
InChIKeyGRTYDRQIDFGOBR-UHFFFAOYSA-N
MW642.63 g/mol
LogP3.56
Rot. Bonds4

About tert-butyl N-[(5-ethyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)amino]carbamate;5-ethyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide;2,2,2-trifluoroacetaldehyde

tert-butyl N-[(5-ethyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)amino]carbamate;5-ethyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide;2,2,2-trifluoroacetaldehyde (PubChem CID 158346359) has the molecular formula C29H37F3N4O9 and a molecular weight of 642.63 g/mol. Its IUPAC name is tert-butyl N-[(5-ethyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)amino]carbamate;5-ethyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Nametert-butyl N-[(5-ethyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)amino]carbamate;5-ethyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide;2,2,2-trifluoroacetaldehyde
PubChem CID158346359
Molecular FormulaC29H37F3N4O9
Molecular Weight642.63 g/mol
Exact Mass642.25
IUPAC Nametert-butyl N-[(5-ethyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)amino]carbamate;5-ethyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide;2,2,2-trifluoroacetaldehyde
SMILESCCc1c(C(=O)NN)ccc2c1OCCO2.CCc1c(C(=O)NNC(=O)OC(C)(C)C)ccc2c1OCCO2.O=CC(F)(F)F
InChIInChI=1S/C16H22N2O5.C11H14N2O3.C2HF3O/c1-5-10-11(6-7-12-13(10)22-9-8-21-12)14(19)17-18-15(20)23-16(2,3)4;1-2-7-8(11(14)13-12)3-4-9-10(7)16-6-5-15-9;3-2(4,5)1-6/h6-7H,5,8-9H2,1-4H3,(H,17,19)(H,18,20);3-4H,2,5-6,12H2,1H3,(H,13,14);1H
InChIKeyGRTYDRQIDFGOBR-UHFFFAOYSA-N
XLogP3.56
TPSA176.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.63
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-ethyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)amino]carbamate;5-ethyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide;2,2,2-trifluoroacetaldehyde?
The IUPAC name of tert-butyl N-[(5-ethyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)amino]carbamate;5-ethyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide;2,2,2-trifluoroacetaldehyde (CID 158346359) is tert-butyl N-[(5-ethyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)amino]carbamate;5-ethyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for tert-butyl N-[(5-ethyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)amino]carbamate;5-ethyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for tert-butyl N-[(5-ethyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)amino]carbamate;5-ethyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide;2,2,2-trifluoroacetaldehyde is CCc1c(C(=O)NN)ccc2c1OCCO2.CCc1c(C(=O)NNC(=O)OC(C)(C)C)ccc2c1OCCO2.O=CC(F)(F)F.
What is the InChIKey of tert-butyl N-[(5-ethyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)amino]carbamate;5-ethyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide;2,2,2-trifluoroacetaldehyde?
The InChIKey is GRTYDRQIDFGOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5.C11H14N2O3.C2HF3O/c1-5-10-11(6-7-12-13(10)22-9-8-21-12)14(19)17-18-15(20)23-16(2,3)4;1-2-7-8(11(14)13-12)3-4-9-10(7)16-6-5-15-9;3-2(4,5)1-6/h6-7H,5,8-9H2,1-4H3,(H,17,19)(H,18,20);3-4H,2,5-6,12H2,1H3,(H,13,14);1H.
What are the key properties of tert-butyl N-[(5-ethyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)amino]carbamate;5-ethyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide;2,2,2-trifluoroacetaldehyde?
tert-butyl N-[(5-ethyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)amino]carbamate;5-ethyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide;2,2,2-trifluoroacetaldehyde has a molecular weight of 642.63 g/mol, XLogP of 3.56, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5-ethyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)amino]carbamate;5-ethyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158346359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).