diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-nitrophenyl)methyl]propanedioate

C19H26N2O8 — CID 11704252

IUPACdiethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-nitrophenyl)methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(NC(=O)OC(C)(C)C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H26N2O8/c1-6-27-16(22)14(17(23)28-7-2)15(20-18(24)29-19(3,4)5)12-10-8-9-11-13(12)21(25)26/h8-11,14-15H,6-7H2,1-5H3,(H,20,24)
InChIKeyIVJZGNATFLDKSW-UHFFFAOYSA-N
MW410.42 g/mol
LogP2.90
Rot. Bonds8

About diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-nitrophenyl)methyl]propanedioate

diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-nitrophenyl)methyl]propanedioate (PubChem CID 11704252) has the molecular formula C19H26N2O8 and a molecular weight of 410.42 g/mol. Its IUPAC name is diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-nitrophenyl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-nitrophenyl)methyl]propanedioate
PubChem CID11704252
Molecular FormulaC19H26N2O8
Molecular Weight410.42 g/mol
Exact Mass410.17
IUPAC Namediethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-nitrophenyl)methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(NC(=O)OC(C)(C)C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H26N2O8/c1-6-27-16(22)14(17(23)28-7-2)15(20-18(24)29-19(3,4)5)12-10-8-9-11-13(12)21(25)26/h8-11,14-15H,6-7H2,1-5H3,(H,20,24)
InChIKeyIVJZGNATFLDKSW-UHFFFAOYSA-N
XLogP2.90
TPSA134.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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

diethyl 2-[(R)-(2-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate
CID 134849780
diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate
CID 11611380
tert-butyl N-[cyano-(2-nitrophenyl)methyl]carbamate
CID 11288917
ethyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxobutanoate
CID 46913460
ethyl 2-chloro-2-(2-nitrophenyl)acetate
CID 104574680
tert-butyl N-[1-(2-nitroanilino)propyl]carbamate
CID 175097352
tert-butyl N-[(1S,2R)-1-(2-chlorophenyl)-2-nitropropyl]carbamate
CID 101454592
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580
tert-butyl N-[(2S)-1-(2-nitroanilino)propan-2-yl]carbamate
CID 129397779
tert-butyl N-[(1R,2R)-2-nitro-1-phenylpropyl]carbamate
CID 102077718
ethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate
CID 171217838
ethyl 3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22571770

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-nitrophenyl)methyl]propanedioate?
The IUPAC name of diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-nitrophenyl)methyl]propanedioate (CID 11704252) is diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-nitrophenyl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-nitrophenyl)methyl]propanedioate?
The canonical SMILES for diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-nitrophenyl)methyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(NC(=O)OC(C)(C)C)c1ccccc1[N+](=O)[O-].
What is the InChIKey of diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-nitrophenyl)methyl]propanedioate?
The InChIKey is IVJZGNATFLDKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O8/c1-6-27-16(22)14(17(23)28-7-2)15(20-18(24)29-19(3,4)5)12-10-8-9-11-13(12)21(25)26/h8-11,14-15H,6-7H2,1-5H3,(H,20,24).
What are the key properties of diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-nitrophenyl)methyl]propanedioate?
diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-nitrophenyl)methyl]propanedioate has a molecular weight of 410.42 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-nitrophenyl)methyl]propanedioate is sourced from PubChem (CID 11704252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).