[(1S)-1-(2-bromo-4-pyridinyl)but-3-enyl]-tert-butylcarbamic acid

C14H19BrN2O2 — CID 121248938

IUPAC[(1S)-1-(2-bromo-4-pyridinyl)but-3-enyl]-tert-butylcarbamic acid
SMILESC=CC[C@@H](c1ccnc(Br)c1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C14H19BrN2O2/c1-5-6-11(10-7-8-16-12(15)9-10)17(13(18)19)14(2,3)4/h5,7-9,11H,1,6H2,2-4H3,(H,18,19)/t11-/m0/s1
InChIKeyYRQKTDUYKXMISS-NSHDSACASA-N
MW327.22 g/mol
LogP4.24
Rot. Bonds4

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

[(1S)-1-(2-bromo-4-pyridinyl)but-3-enyl]-tert-butylcarbamic acid (PubChem CID 121248938) 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]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(1S)-1-(2-bromo-4-pyridinyl)but-3-enyl]-tert-butylcarbamic acid
PubChem CID121248938
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name[(1S)-1-(2-bromo-4-pyridinyl)but-3-enyl]-tert-butylcarbamic acid
SMILESC=CC[C@@H](c1ccnc(Br)c1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C14H19BrN2O2/c1-5-6-11(10-7-8-16-12(15)9-10)17(13(18)19)14(2,3)4/h5,7-9,11H,1,6H2,2-4H3,(H,18,19)/t11-/m0/s1
InChIKeyYRQKTDUYKXMISS-NSHDSACASA-N
XLogP4.24
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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]-tert-butylcarbamic acid?
The IUPAC name of [(1S)-1-(2-bromo-4-pyridinyl)but-3-enyl]-tert-butylcarbamic acid (CID 121248938) is [(1S)-1-(2-bromo-4-pyridinyl)but-3-enyl]-tert-butylcarbamic acid.
What is the SMILES notation for [(1S)-1-(2-bromo-4-pyridinyl)but-3-enyl]-tert-butylcarbamic acid?
The canonical SMILES for [(1S)-1-(2-bromo-4-pyridinyl)but-3-enyl]-tert-butylcarbamic acid is C=CC[C@@H](c1ccnc(Br)c1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of [(1S)-1-(2-bromo-4-pyridinyl)but-3-enyl]-tert-butylcarbamic acid?
The InChIKey is YRQKTDUYKXMISS-NSHDSACASA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-5-6-11(10-7-8-16-12(15)9-10)17(13(18)19)14(2,3)4/h5,7-9,11H,1,6H2,2-4H3,(H,18,19)/t11-/m0/s1.
What are the key properties of [(1S)-1-(2-bromo-4-pyridinyl)but-3-enyl]-tert-butylcarbamic acid?
[(1S)-1-(2-bromo-4-pyridinyl)but-3-enyl]-tert-butylcarbamic acid has a molecular weight of 327.22 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2-bromo-4-pyridinyl)but-3-enyl]-tert-butylcarbamic acid is sourced from PubChem (CID 121248938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).