[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-2-(2-phenylethynyl)phenyl]methyl 2,2-dimethylpropanoate

C25H28N2O6 — CID 70003843

IUPAC[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-2-(2-phenylethynyl)phenyl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)OC(=O)Nc1cc(COC(=O)C(C)(C)C)c(C#Cc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H28N2O6/c1-24(2,3)22(28)32-16-19-14-20(26-23(29)33-25(4,5)6)21(27(30)31)15-18(19)13-12-17-10-8-7-9-11-17/h7-11,14-15H,16H2,1-6H3,(H,26,29)
InChIKeyOZYRIZIQTZRXDS-UHFFFAOYSA-N
MW452.51 g/mol
LogP5.43
Rot. Bonds4

About [5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-2-(2-phenylethynyl)phenyl]methyl 2,2-dimethylpropanoate

[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-2-(2-phenylethynyl)phenyl]methyl 2,2-dimethylpropanoate (PubChem CID 70003843) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is [5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-2-(2-phenylethynyl)phenyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-2-(2-phenylethynyl)phenyl]methyl 2,2-dimethylpropanoate
PubChem CID70003843
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Name[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-2-(2-phenylethynyl)phenyl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)OC(=O)Nc1cc(COC(=O)C(C)(C)C)c(C#Cc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H28N2O6/c1-24(2,3)22(28)32-16-19-14-20(26-23(29)33-25(4,5)6)21(27(30)31)15-18(19)13-12-17-10-8-7-9-11-17/h7-11,14-15H,16H2,1-6H3,(H,26,29)
InChIKeyOZYRIZIQTZRXDS-UHFFFAOYSA-N
XLogP5.43
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[5-(hydroxymethyl)-2-nitro-4-(trifluoromethyl)phenyl]carbamate
CID 69486736
4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid
CID 60844887
tert-butyl N-[4-(aminomethyl)-2-nitrophenyl]carbamate
CID 175668347
tert-butyl 2-[4-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-phenylethynyl)phenoxy]acetate
CID 70002215
tert-butyl N-[5-[(dimethylamino)methyl]-4-iodo-2-nitrophenyl]carbamate
CID 70003417
tert-butyl N-(4-nitronaphthalen-1-yl)carbamate
CID 15544597
tert-butyl N-[4-[3-methyl-3-[(2-nitrophenyl)methoxy]but-1-ynyl]phenyl]carbamate
CID 102431953
tert-butyl N-[2-amino-5-(2-phenylethynylsulfanyl)phenyl]carbamate
CID 141034856
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitrobenzoic acid
CID 18405577
tert-butyl N-(4-bromo-5-methyl-2-nitrophenyl)carbamate
CID 121312564
tert-butyl N-[4,5-bis(2-methoxyethoxy)-2-nitrophenyl]carbamate
CID 156778145
tert-butyl N-[2-(4-methyl-3-nitrophenyl)phenyl]carbamate
CID 174738872

Frequently Asked Questions

What is the IUPAC name of [5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-2-(2-phenylethynyl)phenyl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-2-(2-phenylethynyl)phenyl]methyl 2,2-dimethylpropanoate (CID 70003843) is [5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-2-(2-phenylethynyl)phenyl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-2-(2-phenylethynyl)phenyl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-2-(2-phenylethynyl)phenyl]methyl 2,2-dimethylpropanoate is CC(C)(C)OC(=O)Nc1cc(COC(=O)C(C)(C)C)c(C#Cc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of [5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-2-(2-phenylethynyl)phenyl]methyl 2,2-dimethylpropanoate?
The InChIKey is OZYRIZIQTZRXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-24(2,3)22(28)32-16-19-14-20(26-23(29)33-25(4,5)6)21(27(30)31)15-18(19)13-12-17-10-8-7-9-11-17/h7-11,14-15H,16H2,1-6H3,(H,26,29).
What are the key properties of [5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-2-(2-phenylethynyl)phenyl]methyl 2,2-dimethylpropanoate?
[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-2-(2-phenylethynyl)phenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 452.51 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-2-(2-phenylethynyl)phenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 70003843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).