tert-butyl N-[2-(3-nitrophenoxy)ethyl]carbamate

C13H18N2O5 — CID 21077618

IUPACtert-butyl N-[2-(3-nitrophenoxy)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O5/c1-13(2,3)20-12(16)14-7-8-19-11-6-4-5-10(9-11)15(17)18/h4-6,9H,7-8H2,1-3H3,(H,14,16)
InChIKeyKNSIPKLBEBFYOI-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.50
Rot. Bonds5

About tert-butyl N-[2-(3-nitrophenoxy)ethyl]carbamate

tert-butyl N-[2-(3-nitrophenoxy)ethyl]carbamate (PubChem CID 21077618) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is tert-butyl N-[2-(3-nitrophenoxy)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-nitrophenoxy)ethyl]carbamate
PubChem CID21077618
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Nametert-butyl N-[2-(3-nitrophenoxy)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O5/c1-13(2,3)20-12(16)14-7-8-19-11-6-4-5-10(9-11)15(17)18/h4-6,9H,7-8H2,1-3H3,(H,14,16)
InChIKeyKNSIPKLBEBFYOI-UHFFFAOYSA-N
XLogP2.50
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(3-tert-butylphenoxy)ethyl]carbamate
CID 113100474
tert-butyl N-[2-[3-(2-aminoethoxy)phenoxy]ethyl]carbamate
CID 156819756
tert-butyl N-[3-[2-[(2-chloro-5-nitrobenzoyl)amino]ethoxy]phenyl]carbamate
CID 139950398
tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate
CID 68922177
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170563889
tert-butyl N-[3-[3-(4-formyl-3-nitrophenyl)phenoxy]propyl]carbamate
CID 166453871
2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]acetic acid
CID 164513589
tert-butyl N-[3-(2-methoxy-5-nitrophenoxy)propyl]carbamate
CID 142777700
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
4-(3-nitrophenoxy)butan-2-one
CID 60693072
tert-butyl N-[2-fluoro-2-(3-nitrophenyl)ethyl]carbamate
CID 175061455
2-methyl-3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]benzoate
CID 21191127

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-nitrophenoxy)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3-nitrophenoxy)ethyl]carbamate (CID 21077618) is tert-butyl N-[2-(3-nitrophenoxy)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-nitrophenoxy)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3-nitrophenoxy)ethyl]carbamate is CC(C)(C)OC(=O)NCCOc1cccc([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl N-[2-(3-nitrophenoxy)ethyl]carbamate?
The InChIKey is KNSIPKLBEBFYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-13(2,3)20-12(16)14-7-8-19-11-6-4-5-10(9-11)15(17)18/h4-6,9H,7-8H2,1-3H3,(H,14,16).
What are the key properties of tert-butyl N-[2-(3-nitrophenoxy)ethyl]carbamate?
tert-butyl N-[2-(3-nitrophenoxy)ethyl]carbamate has a molecular weight of 282.30 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-nitrophenoxy)ethyl]carbamate is sourced from PubChem (CID 21077618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).