[2-azido-1-(4-nitrophenyl)ethyl] N-tert-butylcarbamate

C13H17N5O4 — CID 174538612

IUPAC[2-azido-1-(4-nitrophenyl)ethyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC(CN=[N+]=[N-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17N5O4/c1-13(2,3)16-12(19)22-11(8-15-17-14)9-4-6-10(7-5-9)18(20)21/h4-7,11H,8H2,1-3H3,(H,16,19)
InChIKeyVBPJUWSVDHFZGY-UHFFFAOYSA-N
MW307.31 g/mol
LogP3.47
Rot. Bonds5

About [2-azido-1-(4-nitrophenyl)ethyl] N-tert-butylcarbamate

[2-azido-1-(4-nitrophenyl)ethyl] N-tert-butylcarbamate (PubChem CID 174538612) has the molecular formula C13H17N5O4 and a molecular weight of 307.31 g/mol. Its IUPAC name is [2-azido-1-(4-nitrophenyl)ethyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[2-azido-1-(4-nitrophenyl)ethyl] N-tert-butylcarbamate
PubChem CID174538612
Molecular FormulaC13H17N5O4
Molecular Weight307.31 g/mol
Exact Mass307.13
IUPAC Name[2-azido-1-(4-nitrophenyl)ethyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC(CN=[N+]=[N-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17N5O4/c1-13(2,3)16-12(19)22-11(8-15-17-14)9-4-6-10(7-5-9)18(20)21/h4-7,11H,8H2,1-3H3,(H,16,19)
InChIKeyVBPJUWSVDHFZGY-UHFFFAOYSA-N
XLogP3.47
TPSA130.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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

[(1S)-2-azido-1-(4-nitrophenyl)ethyl] acetate
CID 71524516
[(1S)-1-[4-(4-nitroanilino)phenyl]ethyl] N-tert-butylcarbamate
CID 175390173
[(1R,2R)-2-acetamido-3-azido-1-(4-nitrophenyl)propyl] acetate
CID 90455458
(2R)-N-tert-butyl-2-(4-nitrophenyl)propanamide
CID 966380
[(1R,2R)-3-azido-2-[(2,2-dichloroacetyl)amino]-1-(4-nitrophenyl)propyl] acetate
CID 59667652
[(2S)-1-azido-3-phenylpropan-2-yl] N-tert-butylcarbamate
CID 175041010
[3-methoxy-3-methyl-1-(4-nitrophenyl)butyl] hydrogen carbonate
CID 178081845
[(1S)-1-[4-[(5-nitro-2-pyridinyl)amino]phenyl]ethyl] N-tert-butylcarbamate
CID 175390180
tert-butyl N-[(1S)-1-(4-nitrophenyl)ethyl]carbamate
CID 54477088
dimethyl 2-[2-(tert-butylamino)-1-(4-nitrophenyl)-2-oxoethyl]propanedioate
CID 11372009
3-[2,2-dimethyl-1-(4-nitrophenyl)propoxy]-3-oxopropanoate
CID 131716436
1-azido-3-(2,4-dinitrophenoxy)propan-2-ol
CID 134846797

Frequently Asked Questions

What is the IUPAC name of [2-azido-1-(4-nitrophenyl)ethyl] N-tert-butylcarbamate?
The IUPAC name of [2-azido-1-(4-nitrophenyl)ethyl] N-tert-butylcarbamate (CID 174538612) is [2-azido-1-(4-nitrophenyl)ethyl] N-tert-butylcarbamate.
What is the SMILES notation for [2-azido-1-(4-nitrophenyl)ethyl] N-tert-butylcarbamate?
The canonical SMILES for [2-azido-1-(4-nitrophenyl)ethyl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OC(CN=[N+]=[N-])c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-azido-1-(4-nitrophenyl)ethyl] N-tert-butylcarbamate?
The InChIKey is VBPJUWSVDHFZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O4/c1-13(2,3)16-12(19)22-11(8-15-17-14)9-4-6-10(7-5-9)18(20)21/h4-7,11H,8H2,1-3H3,(H,16,19).
What are the key properties of [2-azido-1-(4-nitrophenyl)ethyl] N-tert-butylcarbamate?
[2-azido-1-(4-nitrophenyl)ethyl] N-tert-butylcarbamate has a molecular weight of 307.31 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-azido-1-(4-nitrophenyl)ethyl] N-tert-butylcarbamate is sourced from PubChem (CID 174538612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).