2-[2-amino-4-[2-methyl-4-(4-nitrophenoxy)carbonyloxybutan-2-yl]oxybutan-2-yl]oxyethyl (4-nitrophenyl) carbonate

C25H31N3O12 — CID 166786823

IUPAC2-[2-amino-4-[2-methyl-4-(4-nitrophenoxy)carbonyloxybutan-2-yl]oxybutan-2-yl]oxyethyl (4-nitrophenyl) carbonate
SMILESCC(C)(CCOC(=O)Oc1ccc([N+](=O)[O-])cc1)OCCC(C)(N)OCCOC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H31N3O12/c1-24(2,12-14-35-22(29)39-20-8-4-18(5-9-20)27(31)32)37-15-13-25(3,26)38-17-16-36-23(30)40-21-10-6-19(7-11-21)28(33)34/h4-11H,12-17,26H2,1-3H3
InChIKeyREIWACGENQEHAW-UHFFFAOYSA-N
MW565.53 g/mol
LogP4.50
Rot. Bonds15

About 2-[2-amino-4-[2-methyl-4-(4-nitrophenoxy)carbonyloxybutan-2-yl]oxybutan-2-yl]oxyethyl (4-nitrophenyl) carbonate

2-[2-amino-4-[2-methyl-4-(4-nitrophenoxy)carbonyloxybutan-2-yl]oxybutan-2-yl]oxyethyl (4-nitrophenyl) carbonate (PubChem CID 166786823) has the molecular formula C25H31N3O12 and a molecular weight of 565.53 g/mol. Its IUPAC name is 2-[2-amino-4-[2-methyl-4-(4-nitrophenoxy)carbonyloxybutan-2-yl]oxybutan-2-yl]oxyethyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name2-[2-amino-4-[2-methyl-4-(4-nitrophenoxy)carbonyloxybutan-2-yl]oxybutan-2-yl]oxyethyl (4-nitrophenyl) carbonate
PubChem CID166786823
Molecular FormulaC25H31N3O12
Molecular Weight565.53 g/mol
Exact Mass565.19
IUPAC Name2-[2-amino-4-[2-methyl-4-(4-nitrophenoxy)carbonyloxybutan-2-yl]oxybutan-2-yl]oxyethyl (4-nitrophenyl) carbonate
SMILESCC(C)(CCOC(=O)Oc1ccc([N+](=O)[O-])cc1)OCCC(C)(N)OCCOC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H31N3O12/c1-24(2,12-14-35-22(29)39-20-8-4-18(5-9-20)27(31)32)37-15-13-25(3,26)38-17-16-36-23(30)40-21-10-6-19(7-11-21)28(33)34/h4-11H,12-17,26H2,1-3H3
InChIKeyREIWACGENQEHAW-UHFFFAOYSA-N
XLogP4.50
TPSA201.82 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.53
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

[3-methyl-1-(2-methylbutan-2-yloxy)pentan-3-yl] (4-nitrophenyl) carbonate
CID 130394501
2-(tert-butyldisulfanyl)ethyl (4-nitrophenyl) carbonate
CID 86006806
2-[4-[4-(4-aminophenoxy)carbonyloxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl (4-nitrosophenyl) carbonate
CID 123951984
(4-nitrophenyl) 2-(3-methoxy-3-methylbutoxy)-2-methylpropanoate
CID 142332229
2-(2-carbamoyloxyethoxy)ethyl (4-nitrophenyl) carbonate
CID 123633058
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) 5,5,5-trifluoropentyl carbonate
CID 138719950
3-methoxy-3-methylbutan-1-ol;3-methylbutyl (4-nitrophenyl) carbonate
CID 143061259
decyl (4-nitrophenyl) carbonate
CID 139808256
3-chloropropyl (4-nitrophenyl) carbonate
CID 135299178
ethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (4-nitrophenyl) carbonate
CID 144762750
2-[2-(2-hydroxyethylsulfanyl)propan-2-ylsulfanyl]ethyl (4-nitrophenyl) carbonate
CID 176904897

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-[2-methyl-4-(4-nitrophenoxy)carbonyloxybutan-2-yl]oxybutan-2-yl]oxyethyl (4-nitrophenyl) carbonate?
The IUPAC name of 2-[2-amino-4-[2-methyl-4-(4-nitrophenoxy)carbonyloxybutan-2-yl]oxybutan-2-yl]oxyethyl (4-nitrophenyl) carbonate (CID 166786823) is 2-[2-amino-4-[2-methyl-4-(4-nitrophenoxy)carbonyloxybutan-2-yl]oxybutan-2-yl]oxyethyl (4-nitrophenyl) carbonate.
What is the SMILES notation for 2-[2-amino-4-[2-methyl-4-(4-nitrophenoxy)carbonyloxybutan-2-yl]oxybutan-2-yl]oxyethyl (4-nitrophenyl) carbonate?
The canonical SMILES for 2-[2-amino-4-[2-methyl-4-(4-nitrophenoxy)carbonyloxybutan-2-yl]oxybutan-2-yl]oxyethyl (4-nitrophenyl) carbonate is CC(C)(CCOC(=O)Oc1ccc([N+](=O)[O-])cc1)OCCC(C)(N)OCCOC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[2-amino-4-[2-methyl-4-(4-nitrophenoxy)carbonyloxybutan-2-yl]oxybutan-2-yl]oxyethyl (4-nitrophenyl) carbonate?
The InChIKey is REIWACGENQEHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O12/c1-24(2,12-14-35-22(29)39-20-8-4-18(5-9-20)27(31)32)37-15-13-25(3,26)38-17-16-36-23(30)40-21-10-6-19(7-11-21)28(33)34/h4-11H,12-17,26H2,1-3H3.
What are the key properties of 2-[2-amino-4-[2-methyl-4-(4-nitrophenoxy)carbonyloxybutan-2-yl]oxybutan-2-yl]oxyethyl (4-nitrophenyl) carbonate?
2-[2-amino-4-[2-methyl-4-(4-nitrophenoxy)carbonyloxybutan-2-yl]oxybutan-2-yl]oxyethyl (4-nitrophenyl) carbonate has a molecular weight of 565.53 g/mol, XLogP of 4.50, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-[2-methyl-4-(4-nitrophenoxy)carbonyloxybutan-2-yl]oxybutan-2-yl]oxyethyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 166786823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).