tert-butyl N-hexylcarbamate;(4-formamidophenyl)methyl (4-nitrophenyl) carbonate

C26H35N3O8 — CID 142608995

IUPACtert-butyl N-hexylcarbamate;(4-formamidophenyl)methyl (4-nitrophenyl) carbonate
SMILESCCCCCCNC(=O)OC(C)(C)C.O=CNc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H12N2O6.C11H23NO2/c18-10-16-12-3-1-11(2-4-12)9-22-15(19)23-14-7-5-13(6-8-14)17(20)21;1-5-6-7-8-9-12-10(13)14-11(2,3)4/h1-8,10H,9H2,(H,16,18);5-9H2,1-4H3,(H,12,13)
InChIKeyMLOYGFIFXTXSEY-UHFFFAOYSA-N
MW517.58 g/mol
LogP5.97
Rot. Bonds11

About tert-butyl N-hexylcarbamate;(4-formamidophenyl)methyl (4-nitrophenyl) carbonate

tert-butyl N-hexylcarbamate;(4-formamidophenyl)methyl (4-nitrophenyl) carbonate (PubChem CID 142608995) has the molecular formula C26H35N3O8 and a molecular weight of 517.58 g/mol. Its IUPAC name is tert-butyl N-hexylcarbamate;(4-formamidophenyl)methyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Nametert-butyl N-hexylcarbamate;(4-formamidophenyl)methyl (4-nitrophenyl) carbonate
PubChem CID142608995
Molecular FormulaC26H35N3O8
Molecular Weight517.58 g/mol
Exact Mass517.24
IUPAC Nametert-butyl N-hexylcarbamate;(4-formamidophenyl)methyl (4-nitrophenyl) carbonate
SMILESCCCCCCNC(=O)OC(C)(C)C.O=CNc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H12N2O6.C11H23NO2/c18-10-16-12-3-1-11(2-4-12)9-22-15(19)23-14-7-5-13(6-8-14)17(20)21;1-5-6-7-8-9-12-10(13)14-11(2,3)4/h1-8,10H,9H2,(H,16,18);5-9H2,1-4H3,(H,12,13)
InChIKeyMLOYGFIFXTXSEY-UHFFFAOYSA-N
XLogP5.97
TPSA146.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.58
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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

[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]phenyl]methyl (4-nitrophenyl) carbonate
CID 172994765
ethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (4-nitrophenyl) carbonate
CID 144762750
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (4-nitrophenyl) carbonate
CID 66894084
(4-nitrophenyl)methyl N-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoylamino]propyl]carbamate
CID 139647391
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-5-oxopentanoic acid
CID 135331901
decyl (4-nitrophenyl) carbonate
CID 139808256
[4-[[(2S)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 167313097
[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 122403000
[4-[[5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(methanesulfonamido)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 118902763
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid
CID 15159712
[4-[[2-[[2-(6-formamidohexanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 156509792
N-[4-[(4-nitrophenyl)methoxy]phenyl]formamide
CID 134324420

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-hexylcarbamate;(4-formamidophenyl)methyl (4-nitrophenyl) carbonate?
The IUPAC name of tert-butyl N-hexylcarbamate;(4-formamidophenyl)methyl (4-nitrophenyl) carbonate (CID 142608995) is tert-butyl N-hexylcarbamate;(4-formamidophenyl)methyl (4-nitrophenyl) carbonate.
What is the SMILES notation for tert-butyl N-hexylcarbamate;(4-formamidophenyl)methyl (4-nitrophenyl) carbonate?
The canonical SMILES for tert-butyl N-hexylcarbamate;(4-formamidophenyl)methyl (4-nitrophenyl) carbonate is CCCCCCNC(=O)OC(C)(C)C.O=CNc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of tert-butyl N-hexylcarbamate;(4-formamidophenyl)methyl (4-nitrophenyl) carbonate?
The InChIKey is MLOYGFIFXTXSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O6.C11H23NO2/c18-10-16-12-3-1-11(2-4-12)9-22-15(19)23-14-7-5-13(6-8-14)17(20)21;1-5-6-7-8-9-12-10(13)14-11(2,3)4/h1-8,10H,9H2,(H,16,18);5-9H2,1-4H3,(H,12,13).
What are the key properties of tert-butyl N-hexylcarbamate;(4-formamidophenyl)methyl (4-nitrophenyl) carbonate?
tert-butyl N-hexylcarbamate;(4-formamidophenyl)methyl (4-nitrophenyl) carbonate has a molecular weight of 517.58 g/mol, XLogP of 5.97, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-hexylcarbamate;(4-formamidophenyl)methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 142608995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).