[(1S)-1-(2-bromo-4-pyridinyl)but-3-enyl] N-tert-butylcarbamate

C14H19BrN2O2 — CID 174997631

IUPAC[(1S)-1-(2-bromo-4-pyridinyl)but-3-enyl] N-tert-butylcarbamate
SMILESC=CC[C@H](OC(=O)NC(C)(C)C)c1ccnc(Br)c1
InChIInChI=1S/C14H19BrN2O2/c1-5-6-11(10-7-8-16-12(15)9-10)19-13(18)17-14(2,3)4/h5,7-9,11H,1,6H2,2-4H3,(H,17,18)/t11-/m0/s1
InChIKeyNCTVBTZFPYLJMX-NSHDSACASA-N
MW327.22 g/mol
LogP3.99
Rot. Bonds4

About [(1S)-1-(2-bromo-4-pyridinyl)but-3-enyl] N-tert-butylcarbamate

[(1S)-1-(2-bromo-4-pyridinyl)but-3-enyl] N-tert-butylcarbamate (PubChem CID 174997631) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is [(1S)-1-(2-bromo-4-pyridinyl)but-3-enyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(1S)-1-(2-bromo-4-pyridinyl)but-3-enyl] N-tert-butylcarbamate
PubChem CID174997631
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name[(1S)-1-(2-bromo-4-pyridinyl)but-3-enyl] N-tert-butylcarbamate
SMILESC=CC[C@H](OC(=O)NC(C)(C)C)c1ccnc(Br)c1
InChIInChI=1S/C14H19BrN2O2/c1-5-6-11(10-7-8-16-12(15)9-10)19-13(18)17-14(2,3)4/h5,7-9,11H,1,6H2,2-4H3,(H,17,18)/t11-/m0/s1
InChIKeyNCTVBTZFPYLJMX-NSHDSACASA-N
XLogP3.99
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2-bromo-4-pyridinyl)but-3-enyl] N-tert-butylcarbamate?
The IUPAC name of [(1S)-1-(2-bromo-4-pyridinyl)but-3-enyl] N-tert-butylcarbamate (CID 174997631) is [(1S)-1-(2-bromo-4-pyridinyl)but-3-enyl] N-tert-butylcarbamate.
What is the SMILES notation for [(1S)-1-(2-bromo-4-pyridinyl)but-3-enyl] N-tert-butylcarbamate?
The canonical SMILES for [(1S)-1-(2-bromo-4-pyridinyl)but-3-enyl] N-tert-butylcarbamate is C=CC[C@H](OC(=O)NC(C)(C)C)c1ccnc(Br)c1.
What is the InChIKey of [(1S)-1-(2-bromo-4-pyridinyl)but-3-enyl] N-tert-butylcarbamate?
The InChIKey is NCTVBTZFPYLJMX-NSHDSACASA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-5-6-11(10-7-8-16-12(15)9-10)19-13(18)17-14(2,3)4/h5,7-9,11H,1,6H2,2-4H3,(H,17,18)/t11-/m0/s1.
What are the key properties of [(1S)-1-(2-bromo-4-pyridinyl)but-3-enyl] N-tert-butylcarbamate?
[(1S)-1-(2-bromo-4-pyridinyl)but-3-enyl] N-tert-butylcarbamate has a molecular weight of 327.22 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2-bromo-4-pyridinyl)but-3-enyl] N-tert-butylcarbamate is sourced from PubChem (CID 174997631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).