tert-butyl N-[2-(N-formyl-4-nitroanilino)ethyl]carbamate

C14H19N3O5 — CID 16736004

IUPACtert-butyl N-[2-(N-formyl-4-nitroanilino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(C=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H19N3O5/c1-14(2,3)22-13(19)15-8-9-16(10-18)11-4-6-12(7-5-11)17(20)21/h4-7,10H,8-9H2,1-3H3,(H,15,19)
InChIKeyCLKAIIRUASGJRC-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.08
Rot. Bonds6

About tert-butyl N-[2-(N-formyl-4-nitroanilino)ethyl]carbamate

tert-butyl N-[2-(N-formyl-4-nitroanilino)ethyl]carbamate (PubChem CID 16736004) has the molecular formula C14H19N3O5 and a molecular weight of 309.32 g/mol. Its IUPAC name is tert-butyl N-[2-(N-formyl-4-nitroanilino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(N-formyl-4-nitroanilino)ethyl]carbamate
PubChem CID16736004
Molecular FormulaC14H19N3O5
Molecular Weight309.32 g/mol
Exact Mass309.13
IUPAC Nametert-butyl N-[2-(N-formyl-4-nitroanilino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(C=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H19N3O5/c1-14(2,3)22-13(19)15-8-9-16(10-18)11-4-6-12(7-5-11)17(20)21/h4-7,10H,8-9H2,1-3H3,(H,15,19)
InChIKeyCLKAIIRUASGJRC-UHFFFAOYSA-N
XLogP2.08
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-(N-formyl-4-nitroanilino)ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[[1-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-3-(4-nitrophenyl)propan-2-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate
CID 71143360
tert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate
CID 174249930
tert-butyl N-[4-[2-(4-nitroanilino)ethylamino]-4-oxobutyl]carbamate
CID 9309121
2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;4-nitrophenol
CID 70405485
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
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)butanoate
CID 118347926
ethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (4-nitrophenyl) carbonate
CID 144762750
tert-butyl N-[2-[2-(4-nitrophenyl)-2-oxoethyl]sulfonylethyl]carbamate
CID 156825304
tert-butyl N-[2-(3-nitrophenoxy)ethyl]carbamate
CID 21077618
tert-butyl N-[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl]carbamate
CID 118158794
tert-butyl N-[3-(2-methoxy-5-nitrophenoxy)propyl]carbamate
CID 142777700
tert-butyl N-[2-[methyl-[3-nitro-4-(4-nitrophenoxy)phenyl]sulfonylamino]ethyl]carbamate
CID 14622569

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(N-formyl-4-nitroanilino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(N-formyl-4-nitroanilino)ethyl]carbamate (CID 16736004) is tert-butyl N-[2-(N-formyl-4-nitroanilino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(N-formyl-4-nitroanilino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(N-formyl-4-nitroanilino)ethyl]carbamate is CC(C)(C)OC(=O)NCCN(C=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl N-[2-(N-formyl-4-nitroanilino)ethyl]carbamate?
The InChIKey is CLKAIIRUASGJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O5/c1-14(2,3)22-13(19)15-8-9-16(10-18)11-4-6-12(7-5-11)17(20)21/h4-7,10H,8-9H2,1-3H3,(H,15,19).
What are the key properties of tert-butyl N-[2-(N-formyl-4-nitroanilino)ethyl]carbamate?
tert-butyl N-[2-(N-formyl-4-nitroanilino)ethyl]carbamate has a molecular weight of 309.32 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(N-formyl-4-nitroanilino)ethyl]carbamate is sourced from PubChem (CID 16736004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).