butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitrooxy-2-[(4-nitrophenoxy)carbonylamino]hexanoate

C22H32N4O11 — CID 87522548

IUPACbutyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitrooxy-2-[(4-nitrophenoxy)carbonylamino]hexanoate
SMILESCCCCOC(=O)C(CC(CCNC(=O)OC(C)(C)C)O[N+](=O)[O-])NC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H32N4O11/c1-5-6-13-34-19(27)18(24-21(29)35-16-9-7-15(8-10-16)25(30)31)14-17(37-26(32)33)11-12-23-20(28)36-22(2,3)4/h7-10,17-18H,5-6,11-14H2,1-4H3,(H,23,28)(H,24,29)
InChIKeyXUZQTCOSNBDSBQ-UHFFFAOYSA-N
MW528.52 g/mol
LogP3.28
Rot. Bonds14

About butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitrooxy-2-[(4-nitrophenoxy)carbonylamino]hexanoate

butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitrooxy-2-[(4-nitrophenoxy)carbonylamino]hexanoate (PubChem CID 87522548) has the molecular formula C22H32N4O11 and a molecular weight of 528.52 g/mol. Its IUPAC name is butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitrooxy-2-[(4-nitrophenoxy)carbonylamino]hexanoate.

Molecular Properties

Compound Namebutyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitrooxy-2-[(4-nitrophenoxy)carbonylamino]hexanoate
PubChem CID87522548
Molecular FormulaC22H32N4O11
Molecular Weight528.52 g/mol
Exact Mass528.21
IUPAC Namebutyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitrooxy-2-[(4-nitrophenoxy)carbonylamino]hexanoate
SMILESCCCCOC(=O)C(CC(CCNC(=O)OC(C)(C)C)O[N+](=O)[O-])NC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H32N4O11/c1-5-6-13-34-19(27)18(24-21(29)35-16-9-7-15(8-10-16)25(30)31)14-17(37-26(32)33)11-12-23-20(28)36-22(2,3)4/h7-10,17-18H,5-6,11-14H2,1-4H3,(H,23,28)(H,24,29)
InChIKeyXUZQTCOSNBDSBQ-UHFFFAOYSA-N
XLogP3.28
TPSA198.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.52
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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'}

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Related Compounds

4-nitrooxybutyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-nitrophenoxy)carbonylamino]hexanoate
CID 86651439
ethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (4-nitrophenyl) carbonate
CID 144762750
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)butanoate
CID 118347926
tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-3-phenylpropanoate
CID 66953158
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (4-nitrophenyl) carbonate
CID 66894084
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenoxy)carbonyloxypropanoate
CID 90193200
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenoxy)-3-oxopropane-1-sulfonic acid
CID 12508776
(4-nitrophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7021877
(4-nitrophenyl) (2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 56678909
2-(4-nitrophenoxy)carbonyloxyethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 142339580
tert-butyl N-hexylcarbamate;(4-formamidophenyl)methyl (4-nitrophenyl) carbonate
CID 142608995
(4-nitrophenyl) N-(6-amino-5-methyl-6-oxohexyl)carbamate
CID 58165148

Frequently Asked Questions

What is the IUPAC name of butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitrooxy-2-[(4-nitrophenoxy)carbonylamino]hexanoate?
The IUPAC name of butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitrooxy-2-[(4-nitrophenoxy)carbonylamino]hexanoate (CID 87522548) is butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitrooxy-2-[(4-nitrophenoxy)carbonylamino]hexanoate.
What is the SMILES notation for butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitrooxy-2-[(4-nitrophenoxy)carbonylamino]hexanoate?
The canonical SMILES for butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitrooxy-2-[(4-nitrophenoxy)carbonylamino]hexanoate is CCCCOC(=O)C(CC(CCNC(=O)OC(C)(C)C)O[N+](=O)[O-])NC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitrooxy-2-[(4-nitrophenoxy)carbonylamino]hexanoate?
The InChIKey is XUZQTCOSNBDSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O11/c1-5-6-13-34-19(27)18(24-21(29)35-16-9-7-15(8-10-16)25(30)31)14-17(37-26(32)33)11-12-23-20(28)36-22(2,3)4/h7-10,17-18H,5-6,11-14H2,1-4H3,(H,23,28)(H,24,29).
What are the key properties of butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitrooxy-2-[(4-nitrophenoxy)carbonylamino]hexanoate?
butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitrooxy-2-[(4-nitrophenoxy)carbonylamino]hexanoate has a molecular weight of 528.52 g/mol, XLogP of 3.28, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitrooxy-2-[(4-nitrophenoxy)carbonylamino]hexanoate is sourced from PubChem (CID 87522548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).