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

C13H18N2O5 — CID 22981317

IUPACtert-butyl N-[(4-methoxy-3-nitrophenyl)methyl]carbamate
SMILESCOc1ccc(CNC(=O)OC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5/c1-13(2,3)20-12(16)14-8-9-5-6-11(19-4)10(7-9)15(17)18/h5-7H,8H2,1-4H3,(H,14,16)
InChIKeyONVOFMYBDCYSKD-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.63
Rot. Bonds4

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

tert-butyl N-[(4-methoxy-3-nitrophenyl)methyl]carbamate (PubChem CID 22981317) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is tert-butyl N-[(4-methoxy-3-nitrophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-methoxy-3-nitrophenyl)methyl]carbamate
PubChem CID22981317
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Nametert-butyl N-[(4-methoxy-3-nitrophenyl)methyl]carbamate
SMILESCOc1ccc(CNC(=O)OC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5/c1-13(2,3)20-12(16)14-8-9-5-6-11(19-4)10(7-9)15(17)18/h5-7H,8H2,1-4H3,(H,14,16)
InChIKeyONVOFMYBDCYSKD-UHFFFAOYSA-N
XLogP2.63
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4-methoxy-3-nitrophenyl)methoxy]ethyl]carbamate
CID 155692185
2-chloro-N-[(4-methoxy-3-nitrophenyl)methyl]acetamide
CID 17385923
methyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-nitrophenyl]acetate
CID 19698358
2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 77230394
tert-butyl N-[[3-methoxy-4-[2-(methylamino)ethoxy]phenyl]methyl]carbamate
CID 10710098
methyl 3-(4-methoxy-3-nitrophenyl)-2-oxopropanoate
CID 96827543
tert-butyl N-[[3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenyl]methyl]carbamate
CID 58020362
3-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol
CID 111469020
tert-butyl N-[(3-methoxy-4-propoxyphenyl)methyl]carbamate
CID 54777005
N-[(4-methoxy-3-nitrophenyl)methyl]propan-1-amine
CID 29045280
tert-butyl N-[[4-[(6,7-dimethoxy-3-nitroquinolin-4-yl)amino]phenyl]methyl]carbamate
CID 149091574
1-(4-methoxy-3-nitrophenyl)-4,4-dimethylpentan-3-one
CID 43370340

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-methoxy-3-nitrophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(4-methoxy-3-nitrophenyl)methyl]carbamate (CID 22981317) is tert-butyl N-[(4-methoxy-3-nitrophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-methoxy-3-nitrophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-methoxy-3-nitrophenyl)methyl]carbamate is COc1ccc(CNC(=O)OC(C)(C)C)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[(4-methoxy-3-nitrophenyl)methyl]carbamate?
The InChIKey is ONVOFMYBDCYSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-13(2,3)20-12(16)14-8-9-5-6-11(19-4)10(7-9)15(17)18/h5-7H,8H2,1-4H3,(H,14,16).
What are the key properties of tert-butyl N-[(4-methoxy-3-nitrophenyl)methyl]carbamate?
tert-butyl N-[(4-methoxy-3-nitrophenyl)methyl]carbamate has a molecular weight of 282.30 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-methoxy-3-nitrophenyl)methyl]carbamate is sourced from PubChem (CID 22981317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).