methyl 2-(2-methoxy-4-nitrophenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C16H22N2O8 — CID 114242164

IUPACmethyl 2-(2-methoxy-4-nitrophenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(CNC(=O)OC(C)(C)C)Oc1ccc([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H22N2O8/c1-16(2,3)26-15(20)17-9-13(14(19)24-5)25-11-7-6-10(18(21)22)8-12(11)23-4/h6-8,13H,9H2,1-5H3,(H,17,20)
InChIKeyCKRSJYCROFTSFG-UHFFFAOYSA-N
MW370.36 g/mol
LogP2.05
Rot. Bonds7

About methyl 2-(2-methoxy-4-nitrophenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 2-(2-methoxy-4-nitrophenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 114242164) has the molecular formula C16H22N2O8 and a molecular weight of 370.36 g/mol. Its IUPAC name is methyl 2-(2-methoxy-4-nitrophenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-(2-methoxy-4-nitrophenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID114242164
Molecular FormulaC16H22N2O8
Molecular Weight370.36 g/mol
Exact Mass370.14
IUPAC Namemethyl 2-(2-methoxy-4-nitrophenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(CNC(=O)OC(C)(C)C)Oc1ccc([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H22N2O8/c1-16(2,3)26-15(20)17-9-13(14(19)24-5)25-11-7-6-10(18(21)22)8-12(11)23-4/h6-8,13H,9H2,1-5H3,(H,17,20)
InChIKeyCKRSJYCROFTSFG-UHFFFAOYSA-N
XLogP2.05
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2,3-dihydroxy-3-(2-methoxy-5-nitrophenyl)propyl]carbamate
CID 170832834
tert-butyl N-[3-(2-methoxy-5-nitrophenoxy)propyl]carbamate
CID 142777700
methyl (2R)-2-(2-methoxy-4-nitrophenoxy)propanoate
CID 103337970
tert-butyl 2-(2-methoxy-4-nitrophenoxy)acetate
CID 58858118
2-(2-methoxy-4-nitrophenoxy)-N-methylpropan-1-amine
CID 106840021
bis[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-nitrophenyl] carbonate
CID 156689932
2-(2-methoxy-5-nitrophenoxy)butanoic acid
CID 43808815
tert-butyl N-[(4-methoxy-3-nitrophenyl)methyl]carbamate
CID 22981317
tert-butyl N-[2-fluoro-2-(3-nitrophenyl)ethyl]carbamate
CID 175061455
tert-butyl N-[2-(2-bromo-4-nitroanilino)propyl]carbamate
CID 103388887
2-methoxy-3-[(2-methoxy-5-nitrobenzoyl)amino]propanoic acid
CID 106107789
tert-butyl N-[4-(2-ethoxy-5-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885777

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methoxy-4-nitrophenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 2-(2-methoxy-4-nitrophenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 114242164) is methyl 2-(2-methoxy-4-nitrophenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 2-(2-methoxy-4-nitrophenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 2-(2-methoxy-4-nitrophenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(CNC(=O)OC(C)(C)C)Oc1ccc([N+](=O)[O-])cc1OC.
What is the InChIKey of methyl 2-(2-methoxy-4-nitrophenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is CKRSJYCROFTSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O8/c1-16(2,3)26-15(20)17-9-13(14(19)24-5)25-11-7-6-10(18(21)22)8-12(11)23-4/h6-8,13H,9H2,1-5H3,(H,17,20).
What are the key properties of methyl 2-(2-methoxy-4-nitrophenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 2-(2-methoxy-4-nitrophenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 370.36 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methoxy-4-nitrophenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 114242164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).