tert-butyl N-cyclopropyl-N-(6-nitro-3-pyridinyl)carbamate

C13H17N3O4 — CID 66907125

IUPACtert-butyl N-cyclopropyl-N-(6-nitro-3-pyridinyl)carbamate
SMILESCC(C)(C)OC(=O)N(c1ccc([N+](=O)[O-])nc1)C1CC1
InChIInChI=1S/C13H17N3O4/c1-13(2,3)20-12(17)15(9-4-5-9)10-6-7-11(14-8-10)16(18)19/h6-9H,4-5H2,1-3H3
InChIKeyWAEWANYYBYLKBV-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.89
Rot. Bonds3

About tert-butyl N-cyclopropyl-N-(6-nitro-3-pyridinyl)carbamate

tert-butyl N-cyclopropyl-N-(6-nitro-3-pyridinyl)carbamate (PubChem CID 66907125) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is tert-butyl N-cyclopropyl-N-(6-nitro-3-pyridinyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclopropyl-N-(6-nitro-3-pyridinyl)carbamate
PubChem CID66907125
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Nametert-butyl N-cyclopropyl-N-(6-nitro-3-pyridinyl)carbamate
SMILESCC(C)(C)OC(=O)N(c1ccc([N+](=O)[O-])nc1)C1CC1
InChIInChI=1S/C13H17N3O4/c1-13(2,3)20-12(17)15(9-4-5-9)10-6-7-11(14-8-10)16(18)19/h6-9H,4-5H2,1-3H3
InChIKeyWAEWANYYBYLKBV-UHFFFAOYSA-N
XLogP2.89
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-cyclopropyl-N-(6-nitro-3-pyridinyl)carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclopropyl-N-(6-nitro-3-pyridinyl)carbamate?
The IUPAC name of tert-butyl N-cyclopropyl-N-(6-nitro-3-pyridinyl)carbamate (CID 66907125) is tert-butyl N-cyclopropyl-N-(6-nitro-3-pyridinyl)carbamate.
What is the SMILES notation for tert-butyl N-cyclopropyl-N-(6-nitro-3-pyridinyl)carbamate?
The canonical SMILES for tert-butyl N-cyclopropyl-N-(6-nitro-3-pyridinyl)carbamate is CC(C)(C)OC(=O)N(c1ccc([N+](=O)[O-])nc1)C1CC1.
What is the InChIKey of tert-butyl N-cyclopropyl-N-(6-nitro-3-pyridinyl)carbamate?
The InChIKey is WAEWANYYBYLKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-13(2,3)20-12(17)15(9-4-5-9)10-6-7-11(14-8-10)16(18)19/h6-9H,4-5H2,1-3H3.
What are the key properties of tert-butyl N-cyclopropyl-N-(6-nitro-3-pyridinyl)carbamate?
tert-butyl N-cyclopropyl-N-(6-nitro-3-pyridinyl)carbamate has a molecular weight of 279.30 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclopropyl-N-(6-nitro-3-pyridinyl)carbamate is sourced from PubChem (CID 66907125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).