tert-butyl 5-[(4-isocyano-2-pyridinyl)oxymethyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C18H23N3O3 — CID 170928400

IUPACtert-butyl 5-[(4-isocyano-2-pyridinyl)oxymethyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILES[C-]#[N+]c1ccnc(OCC2CC3CC2CN3C(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H23N3O3/c1-18(2,3)24-17(22)21-10-12-7-15(21)8-13(12)11-23-16-9-14(19-4)5-6-20-16/h5-6,9,12-13,15H,7-8,10-11H2,1-3H3
InChIKeyYXVOVRXZGOKHEG-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.66
Rot. Bonds3

About tert-butyl 5-[(4-isocyano-2-pyridinyl)oxymethyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-[(4-isocyano-2-pyridinyl)oxymethyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 170928400) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is tert-butyl 5-[(4-isocyano-2-pyridinyl)oxymethyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(4-isocyano-2-pyridinyl)oxymethyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID170928400
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Nametert-butyl 5-[(4-isocyano-2-pyridinyl)oxymethyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILES[C-]#[N+]c1ccnc(OCC2CC3CC2CN3C(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H23N3O3/c1-18(2,3)24-17(22)21-10-12-7-15(21)8-13(12)11-23-16-9-14(19-4)5-6-20-16/h5-6,9,12-13,15H,7-8,10-11H2,1-3H3
InChIKeyYXVOVRXZGOKHEG-UHFFFAOYSA-N
XLogP3.66
TPSA56.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 5-[(4-isocyano-2-pyridinyl)oxymethyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 5-(hydroxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 118798039
tert-butyl (1S,4S,5S)-5-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 28820406
tert-butyl 5-(3-bromopyrazol-1-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 163463463
tert-butyl (2S,4R)-2-[(4-chloro-2-pyridinyl)oxymethyl]-4-methylpiperidine-1-carboxylate
CID 173382245
tert-butyl 4-[(4-methyl-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 24902513
tert-butyl (2R)-2-[(4-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 86329754
tert-butyl (1R,4R,5S)-5-(benzylamino)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 86330913
tert-butyl (1R,4R,5S)-5-(5,6,7,8-tetrahydroisoquinolin-3-ylmethoxy)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 156665114
2-O-tert-butyl 5-O-(chloromethyl) 2-azabicyclo[2.2.1]heptane-2,5-dicarboxylate
CID 165438874
tert-butyl (1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 11435798
tert-butyl 2-(4-bromo-2-pyridinyl)-3-hydroxyazetidine-1-carboxylate
CID 150909685
tert-butyl (3S)-4-[2-(cyclopropylmethoxy)pyridine-4-carbonyl]-3-methylpiperazine-1-carboxylate
CID 124876680

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(4-isocyano-2-pyridinyl)oxymethyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-[(4-isocyano-2-pyridinyl)oxymethyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 170928400) is tert-butyl 5-[(4-isocyano-2-pyridinyl)oxymethyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[(4-isocyano-2-pyridinyl)oxymethyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-[(4-isocyano-2-pyridinyl)oxymethyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is [C-]#[N+]c1ccnc(OCC2CC3CC2CN3C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 5-[(4-isocyano-2-pyridinyl)oxymethyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is YXVOVRXZGOKHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-18(2,3)24-17(22)21-10-12-7-15(21)8-13(12)11-23-16-9-14(19-4)5-6-20-16/h5-6,9,12-13,15H,7-8,10-11H2,1-3H3.
What are the key properties of tert-butyl 5-[(4-isocyano-2-pyridinyl)oxymethyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5-[(4-isocyano-2-pyridinyl)oxymethyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(4-isocyano-2-pyridinyl)oxymethyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 170928400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).