methyl 3-(4-cyano-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C16H19N3O6 — CID 77352925

IUPACmethyl 3-(4-cyano-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(Cc1ccc(C#N)cc1[N+](=O)[O-])NC(=O)OC(C)(C)C
InChIInChI=1S/C16H19N3O6/c1-16(2,3)25-15(21)18-12(14(20)24-4)8-11-6-5-10(9-17)7-13(11)19(22)23/h5-7,12H,8H2,1-4H3,(H,18,21)
InChIKeyKGNNVTULULJPID-UHFFFAOYSA-N
MW349.34 g/mol
LogP2.08
Rot. Bonds5

About methyl 3-(4-cyano-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 3-(4-cyano-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 77352925) has the molecular formula C16H19N3O6 and a molecular weight of 349.34 g/mol. Its IUPAC name is methyl 3-(4-cyano-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-cyano-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID77352925
Molecular FormulaC16H19N3O6
Molecular Weight349.34 g/mol
Exact Mass349.13
IUPAC Namemethyl 3-(4-cyano-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(Cc1ccc(C#N)cc1[N+](=O)[O-])NC(=O)OC(C)(C)C
InChIInChI=1S/C16H19N3O6/c1-16(2,3)25-15(21)18-12(14(20)24-4)8-11-6-5-10(9-17)7-13(11)19(22)23/h5-7,12H,8H2,1-4H3,(H,18,21)
InChIKeyKGNNVTULULJPID-UHFFFAOYSA-N
XLogP2.08
TPSA131.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-amino-4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139301173
methyl (2S)-3-[4-[(2S)-1-methoxypropan-2-yl]oxy-2-nitrophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67775291
methyl 2-chloro-3-(4-cyano-2-nitrophenyl)propanoate
CID 83197932
tert-butyl (2S)-3-(5-cyano-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 151445249
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitro-4-phosphanyloxyphenyl)propanoate
CID 175078693
methyl 3-(3,4-dicyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10980389
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-nitro-4-(trifluoromethylsulfonyl)phenyl]propanoate
CID 67807639
tert-butyl N-[2-(4-cyano-2-nitroanilino)ethyl]carbamate
CID 103628265
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 14365062
methyl (2R)-3-(3-amino-4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 129196913
tert-butyl N-[3-(4-cyano-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832751
methyl (2S)-3-(4-hydroxy-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68762614

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-cyano-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 3-(4-cyano-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 77352925) is methyl 3-(4-cyano-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 3-(4-cyano-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 3-(4-cyano-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(Cc1ccc(C#N)cc1[N+](=O)[O-])NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-(4-cyano-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is KGNNVTULULJPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O6/c1-16(2,3)25-15(21)18-12(14(20)24-4)8-11-6-5-10(9-17)7-13(11)19(22)23/h5-7,12H,8H2,1-4H3,(H,18,21).
What are the key properties of methyl 3-(4-cyano-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 3-(4-cyano-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 349.34 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-cyano-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 77352925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).