ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrobenzoate

C19H26N2O8 — CID 54307927

IUPACethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrobenzoate
SMILESCCOC(=O)c1ccc([N+](=O)[O-])cc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H26N2O8/c1-8-27-15(22)13-10-9-12(21(25)26)11-14(13)20(16(23)28-18(2,3)4)17(24)29-19(5,6)7/h9-11H,8H2,1-7H3
InChIKeySIVNDKMGATVTMW-UHFFFAOYSA-N
MW410.42 g/mol
LogP4.45
Rot. Bonds4

About ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrobenzoate

ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrobenzoate (PubChem CID 54307927) has the molecular formula C19H26N2O8 and a molecular weight of 410.42 g/mol. Its IUPAC name is ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrobenzoate.

Molecular Properties

Compound Nameethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrobenzoate
PubChem CID54307927
Molecular FormulaC19H26N2O8
Molecular Weight410.42 g/mol
Exact Mass410.17
IUPAC Nameethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrobenzoate
SMILESCCOC(=O)c1ccc([N+](=O)[O-])cc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H26N2O8/c1-8-27-15(22)13-10-9-12(21(25)26)11-14(13)20(16(23)28-18(2,3)4)17(24)29-19(5,6)7/h9-11H,8H2,1-7H3
InChIKeySIVNDKMGATVTMW-UHFFFAOYSA-N
XLogP4.45
TPSA125.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate
CID 71613120
ethyl 2-fluoro-5-nitrobenzoate;2-fluoro-5-nitrobenzoic acid
CID 162132016
ethyl 4-nitro-2-(3-oxopropyl)benzoate
CID 134644320
ethyl 4-nitro-2-(2-phenylethenyl)benzoate
CID 70188435
ethyl 4-nitro-2-[(E)-2-phenylethenyl]benzoate
CID 21190867
ethyl 2-(N-aminoanilino)-5-nitrobenzoate
CID 71540909
ethyl 2-acetamido-5-nitrobenzoate
CID 141062854
ethyl 2-(ethoxymethyl)-5-nitrobenzoate
CID 138605922
ethyl 2-iodo-5-nitrobenzoate;2-iodo-5-nitrobenzoic acid
CID 158664994
ethyl 2-(ethoxycarbonylamino)-5-nitrobenzoate
CID 135043789
tert-butyl N-methyl-N-[(2-methyl-4-nitrophenyl)methyl]carbamate;ethane
CID 143884589
ethyl 2-(2,2-difluoroethoxy)-5-nitrobenzoate
CID 86658666

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrobenzoate?
The IUPAC name of ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrobenzoate (CID 54307927) is ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrobenzoate.
What is the SMILES notation for ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrobenzoate?
The canonical SMILES for ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrobenzoate is CCOC(=O)c1ccc([N+](=O)[O-])cc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrobenzoate?
The InChIKey is SIVNDKMGATVTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O8/c1-8-27-15(22)13-10-9-12(21(25)26)11-14(13)20(16(23)28-18(2,3)4)17(24)29-19(5,6)7/h9-11H,8H2,1-7H3.
What are the key properties of ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrobenzoate?
ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrobenzoate has a molecular weight of 410.42 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrobenzoate is sourced from PubChem (CID 54307927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).