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'}

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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).