ethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (4-nitrophenyl) carbonate

C16H24N2O7 — CID 144762750

IUPACethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (4-nitrophenyl) carbonate
SMILESCC.CC(C)(C)OC(=O)NCCOC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N2O7.C2H6/c1-14(2,3)23-12(17)15-8-9-21-13(18)22-11-6-4-10(5-7-11)16(19)20;1-2/h4-7H,8-9H2,1-3H3,(H,15,17);1-2H3
InChIKeyIJUIYYYWJJVXTK-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.66
Rot. Bonds5

About ethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (4-nitrophenyl) carbonate

ethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (4-nitrophenyl) carbonate (PubChem CID 144762750) has the molecular formula C16H24N2O7 and a molecular weight of 356.38 g/mol. Its IUPAC name is ethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Nameethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (4-nitrophenyl) carbonate
PubChem CID144762750
Molecular FormulaC16H24N2O7
Molecular Weight356.38 g/mol
Exact Mass356.16
IUPAC Nameethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (4-nitrophenyl) carbonate
SMILESCC.CC(C)(C)OC(=O)NCCOC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N2O7.C2H6/c1-14(2,3)23-12(17)15-8-9-21-13(18)22-11-6-4-10(5-7-11)16(19)20;1-2/h4-7H,8-9H2,1-3H3,(H,15,17);1-2H3
InChIKeyIJUIYYYWJJVXTK-UHFFFAOYSA-N
XLogP3.66
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (4-nitrophenyl) carbonate
CID 66894084
tert-butyl (4-nitrophenyl) carbonate;ethane
CID 143603292
2-(4-nitrophenoxy)carbonyloxyethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 142339580
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170563889
[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]phenyl]methyl (4-nitrophenyl) carbonate
CID 172994765
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenoxy)carbonyloxypropanoate
CID 90193200
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 166552691
(4-nitrophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7021877
(4-nitrophenyl) 3-[(2,2,2-trifluoroacetyl)amino]propyl carbonate
CID 20535059
2-(tert-butyldisulfanyl)ethyl (4-nitrophenyl) carbonate
CID 86006806
tert-butyl N-hexylcarbamate;(4-formamidophenyl)methyl (4-nitrophenyl) carbonate
CID 142608995
2-(diethylamino)ethyl (4-nitrophenyl) carbonate
CID 23330309

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (4-nitrophenyl) carbonate?
The IUPAC name of ethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (4-nitrophenyl) carbonate (CID 144762750) is ethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (4-nitrophenyl) carbonate.
What is the SMILES notation for ethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (4-nitrophenyl) carbonate?
The canonical SMILES for ethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (4-nitrophenyl) carbonate is CC.CC(C)(C)OC(=O)NCCOC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (4-nitrophenyl) carbonate?
The InChIKey is IJUIYYYWJJVXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O7.C2H6/c1-14(2,3)23-12(17)15-8-9-21-13(18)22-11-6-4-10(5-7-11)16(19)20;1-2/h4-7H,8-9H2,1-3H3,(H,15,17);1-2H3.
What are the key properties of ethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (4-nitrophenyl) carbonate?
ethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (4-nitrophenyl) carbonate has a molecular weight of 356.38 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 144762750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).