1-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C19H28N2O8 — CID 14523309

IUPAC1-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOc1cc(C(C)OC(=O)CCCNC(=O)OC(C)(C)C)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H28N2O8/c1-12(13-10-15(26-5)16(27-6)11-14(13)21(24)25)28-17(22)8-7-9-20-18(23)29-19(2,3)4/h10-12H,7-9H2,1-6H3,(H,20,23)
InChIKeyLUJDJTBNBAPMQP-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.52
Rot. Bonds9

About 1-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

1-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 14523309) has the molecular formula C19H28N2O8 and a molecular weight of 412.44 g/mol. Its IUPAC name is 1-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name1-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID14523309
Molecular FormulaC19H28N2O8
Molecular Weight412.44 g/mol
Exact Mass412.18
IUPAC Name1-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOc1cc(C(C)OC(=O)CCCNC(=O)OC(C)(C)C)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H28N2O8/c1-12(13-10-15(26-5)16(27-6)11-14(13)21(24)25)28-17(22)8-7-9-20-18(23)29-19(2,3)4/h10-12H,7-9H2,1-6H3,(H,20,23)
InChIKeyLUJDJTBNBAPMQP-UHFFFAOYSA-N
XLogP3.52
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

1-(4,5-dimethoxy-2-nitrophenyl)ethyl 5-trimethoxysilylpentanoate
CID 102027643
1-[4-(2,2-dimethylpropoxy)-5-methoxy-2-nitrophenyl]ethyl N-tert-butylcarbamate
CID 167353357
[4-[1-[4-[4-[(4-amino-4-oxobutyl)sulfanylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-4-oxobutyl]carbamothioic S-acid
CID 134380420
1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butoxy]phenyl]ethyl dodecanoate
CID 121325777
1-[5-methoxy-2-nitro-4-[3-(2,3,4,5,6-pentafluorophenoxy)propoxy]phenyl]ethyl 5-trimethoxysilylpentanoate
CID 122392210
1-[5-methoxy-4-[4-(methylamino)-4-oxobutoxy]-2-nitrophenyl]ethyl N-methylcarbamate
CID 166938665
tert-butyl N-[4-(1-butoxyethyl)-2-methoxy-5-nitrophenyl]carbamate
CID 175113640
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethyl N-methylcarbamate
CID 168725746
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 55459297
7-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[1-(5-methoxy-2-nitro-4-prop-2-enoyloxyphenyl)ethyl] heptanedioate
CID 170751512
methyl 4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]butanoate;hydrochloride
CID 127255383
1-(4,5-dimethoxy-2-nitrophenyl)butyl 5-trimethoxysilylpentanoate
CID 102049360

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of 1-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 14523309) is 1-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for 1-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for 1-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COc1cc(C(C)OC(=O)CCCNC(=O)OC(C)(C)C)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 1-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is LUJDJTBNBAPMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O8/c1-12(13-10-15(26-5)16(27-6)11-14(13)21(24)25)28-17(22)8-7-9-20-18(23)29-19(2,3)4/h10-12H,7-9H2,1-6H3,(H,20,23).
What are the key properties of 1-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
1-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 412.44 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 14523309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).