tert-butyl N-[3-[[3-(2-cyanoacetyl)-4-methoxy-2-pyridinyl]oxy]propyl]carbamate

C17H23N3O5 — CID 163407470

IUPACtert-butyl N-[3-[[3-(2-cyanoacetyl)-4-methoxy-2-pyridinyl]oxy]propyl]carbamate
SMILESCOc1ccnc(OCCCNC(=O)OC(C)(C)C)c1C(=O)CC#N
InChIInChI=1S/C17H23N3O5/c1-17(2,3)25-16(22)20-9-5-11-24-15-14(12(21)6-8-18)13(23-4)7-10-19-15/h7,10H,5-6,9,11H2,1-4H3,(H,20,22)
InChIKeyDPMTXESNBODVNQ-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.48
Rot. Bonds8

About tert-butyl N-[3-[[3-(2-cyanoacetyl)-4-methoxy-2-pyridinyl]oxy]propyl]carbamate

tert-butyl N-[3-[[3-(2-cyanoacetyl)-4-methoxy-2-pyridinyl]oxy]propyl]carbamate (PubChem CID 163407470) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is tert-butyl N-[3-[[3-(2-cyanoacetyl)-4-methoxy-2-pyridinyl]oxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[3-(2-cyanoacetyl)-4-methoxy-2-pyridinyl]oxy]propyl]carbamate
PubChem CID163407470
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Nametert-butyl N-[3-[[3-(2-cyanoacetyl)-4-methoxy-2-pyridinyl]oxy]propyl]carbamate
SMILESCOc1ccnc(OCCCNC(=O)OC(C)(C)C)c1C(=O)CC#N
InChIInChI=1S/C17H23N3O5/c1-17(2,3)25-16(22)20-9-5-11-24-15-14(12(21)6-8-18)13(23-4)7-10-19-15/h7,10H,5-6,9,11H2,1-4H3,(H,20,22)
InChIKeyDPMTXESNBODVNQ-UHFFFAOYSA-N
XLogP2.48
TPSA110.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[[3-(2-cyanoacetyl)-4-methoxy-2-pyridinyl]oxy]propyl]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-[3-[[3-(2-cyanoacetyl)-4-methoxy-2-pyridinyl]oxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[3-(2-cyanoacetyl)-4-methoxy-2-pyridinyl]oxy]propyl]carbamate (CID 163407470) is tert-butyl N-[3-[[3-(2-cyanoacetyl)-4-methoxy-2-pyridinyl]oxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[3-(2-cyanoacetyl)-4-methoxy-2-pyridinyl]oxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[3-(2-cyanoacetyl)-4-methoxy-2-pyridinyl]oxy]propyl]carbamate is COc1ccnc(OCCCNC(=O)OC(C)(C)C)c1C(=O)CC#N.
What is the InChIKey of tert-butyl N-[3-[[3-(2-cyanoacetyl)-4-methoxy-2-pyridinyl]oxy]propyl]carbamate?
The InChIKey is DPMTXESNBODVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-17(2,3)25-16(22)20-9-5-11-24-15-14(12(21)6-8-18)13(23-4)7-10-19-15/h7,10H,5-6,9,11H2,1-4H3,(H,20,22).
What are the key properties of tert-butyl N-[3-[[3-(2-cyanoacetyl)-4-methoxy-2-pyridinyl]oxy]propyl]carbamate?
tert-butyl N-[3-[[3-(2-cyanoacetyl)-4-methoxy-2-pyridinyl]oxy]propyl]carbamate has a molecular weight of 349.39 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[3-(2-cyanoacetyl)-4-methoxy-2-pyridinyl]oxy]propyl]carbamate is sourced from PubChem (CID 163407470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).