tert-butyl N-[4-(2-amino-4-nitrophenyl)but-3-ynyl]carbamate

C15H19N3O4 — CID 118417938

IUPACtert-butyl N-[4-(2-amino-4-nitrophenyl)but-3-ynyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC#Cc1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C15H19N3O4/c1-15(2,3)22-14(19)17-9-5-4-6-11-7-8-12(18(20)21)10-13(11)16/h7-8,10H,5,9,16H2,1-3H3,(H,17,19)
InChIKeyHFVADJXECVRPGM-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.44
Rot. Bonds3

About tert-butyl N-[4-(2-amino-4-nitrophenyl)but-3-ynyl]carbamate

tert-butyl N-[4-(2-amino-4-nitrophenyl)but-3-ynyl]carbamate (PubChem CID 118417938) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is tert-butyl N-[4-(2-amino-4-nitrophenyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-amino-4-nitrophenyl)but-3-ynyl]carbamate
PubChem CID118417938
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Nametert-butyl N-[4-(2-amino-4-nitrophenyl)but-3-ynyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC#Cc1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C15H19N3O4/c1-15(2,3)22-14(19)17-9-5-4-6-11-7-8-12(18(20)21)10-13(11)16/h7-8,10H,5,9,16H2,1-3H3,(H,17,19)
InChIKeyHFVADJXECVRPGM-UHFFFAOYSA-N
XLogP2.44
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(2-amino-4-nitrophenyl)but-3-ynyl]carbamate
CID 170461109
benzyl N-[4-(2-methyl-4-nitrophenyl)but-3-ynyl]carbamate
CID 170462993
tert-butyl N-[2-(2-cyano-4-nitroanilino)ethyl]carbamate
CID 103628271
tert-butyl N-[3-(2-aminophenyl)prop-2-ynyl]carbamate
CID 15431121
tert-butyl N-[3-(2-methyl-4-nitroanilino)propyl]carbamate
CID 103720918
tert-butyl N-[4-[2-(2-phenylethynyl)phenyl]but-3-ynyl]carbamate
CID 51356016
tert-butyl N-[2-[2-(difluoromethyl)-4-nitroanilino]ethyl]carbamate
CID 104933126
tert-butyl N-[3-(2-methoxy-5-nitrophenoxy)propyl]carbamate
CID 142777700
benzyl N-[4-(2-methoxy-5-nitrophenyl)but-3-ynyl]carbamate
CID 170463237
bis[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-nitrophenyl] carbonate
CID 156689932
tert-butyl N-[2-[(2-chloro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate
CID 84551522
tert-butyl N-[2-(3-nitrophenoxy)ethyl]carbamate
CID 21077618

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-amino-4-nitrophenyl)but-3-ynyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-amino-4-nitrophenyl)but-3-ynyl]carbamate (CID 118417938) is tert-butyl N-[4-(2-amino-4-nitrophenyl)but-3-ynyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-amino-4-nitrophenyl)but-3-ynyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-amino-4-nitrophenyl)but-3-ynyl]carbamate is CC(C)(C)OC(=O)NCCC#Cc1ccc([N+](=O)[O-])cc1N.
What is the InChIKey of tert-butyl N-[4-(2-amino-4-nitrophenyl)but-3-ynyl]carbamate?
The InChIKey is HFVADJXECVRPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-15(2,3)22-14(19)17-9-5-4-6-11-7-8-12(18(20)21)10-13(11)16/h7-8,10H,5,9,16H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl N-[4-(2-amino-4-nitrophenyl)but-3-ynyl]carbamate?
tert-butyl N-[4-(2-amino-4-nitrophenyl)but-3-ynyl]carbamate has a molecular weight of 305.33 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-amino-4-nitrophenyl)but-3-ynyl]carbamate is sourced from PubChem (CID 118417938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).