tert-butyl N-[2-[(4-methoxy-3-nitrophenyl)methoxy]ethyl]carbamate

C15H22N2O6 — CID 155692185

IUPACtert-butyl N-[2-[(4-methoxy-3-nitrophenyl)methoxy]ethyl]carbamate
SMILESCOc1ccc(COCCNC(=O)OC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O6/c1-15(2,3)23-14(18)16-7-8-22-10-11-5-6-13(21-4)12(9-11)17(19)20/h5-6,9H,7-8,10H2,1-4H3,(H,16,18)
InChIKeyQDEKWABJLIXUTD-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.64
Rot. Bonds7

About tert-butyl N-[2-[(4-methoxy-3-nitrophenyl)methoxy]ethyl]carbamate

tert-butyl N-[2-[(4-methoxy-3-nitrophenyl)methoxy]ethyl]carbamate (PubChem CID 155692185) has the molecular formula C15H22N2O6 and a molecular weight of 326.35 g/mol. Its IUPAC name is tert-butyl N-[2-[(4-methoxy-3-nitrophenyl)methoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(4-methoxy-3-nitrophenyl)methoxy]ethyl]carbamate
PubChem CID155692185
Molecular FormulaC15H22N2O6
Molecular Weight326.35 g/mol
Exact Mass326.15
IUPAC Nametert-butyl N-[2-[(4-methoxy-3-nitrophenyl)methoxy]ethyl]carbamate
SMILESCOc1ccc(COCCNC(=O)OC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O6/c1-15(2,3)23-14(18)16-7-8-22-10-11-5-6-13(21-4)12(9-11)17(19)20/h5-6,9H,7-8,10H2,1-4H3,(H,16,18)
InChIKeyQDEKWABJLIXUTD-UHFFFAOYSA-N
XLogP2.64
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

tert-butyl N-[(4-methoxy-3-nitrophenyl)methyl]carbamate
CID 22981317
2-[(4-methoxy-3-nitrophenyl)methoxy]-N-methylethanamine
CID 62336435
tert-butyl 2-[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]acetate
CID 165018593
tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl]carbamate
CID 59520387
tert-butyl N-[3-(2-methoxy-5-nitrophenoxy)propyl]carbamate
CID 142777700
tert-butyl N-[2-[[4-(hydroxymethyl)phenyl]methoxy]ethyl]carbamate
CID 172597356
methyl 3-(4-methoxy-3-nitrophenyl)-2-oxopropanoate
CID 96827543
2-[(4-methoxy-3-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid
CID 81229652
tert-butyl N-[2-(2-fluoro-5-methoxy-4-nitroanilino)ethyl]carbamate
CID 103883319
2-chloro-N-[(4-methoxy-3-nitrophenyl)methyl]acetamide
CID 17385923
1-(4-methoxy-3-nitrophenyl)-4,4-dimethylpentan-3-one
CID 43370340
tert-butyl N-[2-[[3-(6-methyl-3-pyridinyl)-5-nitrophenyl]methoxy]ethyl]carbamate
CID 164543643

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(4-methoxy-3-nitrophenyl)methoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(4-methoxy-3-nitrophenyl)methoxy]ethyl]carbamate (CID 155692185) is tert-butyl N-[2-[(4-methoxy-3-nitrophenyl)methoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(4-methoxy-3-nitrophenyl)methoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(4-methoxy-3-nitrophenyl)methoxy]ethyl]carbamate is COc1ccc(COCCNC(=O)OC(C)(C)C)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[2-[(4-methoxy-3-nitrophenyl)methoxy]ethyl]carbamate?
The InChIKey is QDEKWABJLIXUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O6/c1-15(2,3)23-14(18)16-7-8-22-10-11-5-6-13(21-4)12(9-11)17(19)20/h5-6,9H,7-8,10H2,1-4H3,(H,16,18).
What are the key properties of tert-butyl N-[2-[(4-methoxy-3-nitrophenyl)methoxy]ethyl]carbamate?
tert-butyl N-[2-[(4-methoxy-3-nitrophenyl)methoxy]ethyl]carbamate has a molecular weight of 326.35 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(4-methoxy-3-nitrophenyl)methoxy]ethyl]carbamate is sourced from PubChem (CID 155692185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).