tert-butyl N-[1-(5-bromo-2-methoxy-3-pyridinyl)but-3-enyl]carbamate

C15H21BrN2O3 — CID 123374562

IUPACtert-butyl N-[1-(5-bromo-2-methoxy-3-pyridinyl)but-3-enyl]carbamate
SMILESC=CCC(NC(=O)OC(C)(C)C)c1cc(Br)cnc1OC
InChIInChI=1S/C15H21BrN2O3/c1-6-7-12(18-14(19)21-15(2,3)4)11-8-10(16)9-17-13(11)20-5/h6,8-9,12H,1,7H2,2-5H3,(H,18,19)
InChIKeyPNMBMUOIPFXYQI-UHFFFAOYSA-N
MW357.25 g/mol
LogP3.99
Rot. Bonds5

About tert-butyl N-[1-(5-bromo-2-methoxy-3-pyridinyl)but-3-enyl]carbamate

tert-butyl N-[1-(5-bromo-2-methoxy-3-pyridinyl)but-3-enyl]carbamate (PubChem CID 123374562) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is tert-butyl N-[1-(5-bromo-2-methoxy-3-pyridinyl)but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(5-bromo-2-methoxy-3-pyridinyl)but-3-enyl]carbamate
PubChem CID123374562
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Nametert-butyl N-[1-(5-bromo-2-methoxy-3-pyridinyl)but-3-enyl]carbamate
SMILESC=CCC(NC(=O)OC(C)(C)C)c1cc(Br)cnc1OC
InChIInChI=1S/C15H21BrN2O3/c1-6-7-12(18-14(19)21-15(2,3)4)11-8-10(16)9-17-13(11)20-5/h6,8-9,12H,1,7H2,2-5H3,(H,18,19)
InChIKeyPNMBMUOIPFXYQI-UHFFFAOYSA-N
XLogP3.99
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(5-bromo-2-methoxy-3-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide
CID 90199531
(3R)-3-(3,5-dibromo-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103840504
tert-butyl N-[(1S)-1-[4-[(1S,2R)-2-(but-3-enylcarbamoyl)cyclopropyl]-2-pyridinyl]but-3-enyl]carbamate
CID 126537614
(2S)-3-[(3-amino-5-bromo-2-pyridinyl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 167472277
methyl (2R)-2-amino-3-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]phenyl]propanoate
CID 140891185
(1R)-1-(5-bromo-2-methoxy-3-pyridinyl)prop-2-en-1-amine
CID 130632467
(1S)-1-(5-bromo-2-methoxy-3-pyridinyl)prop-2-en-1-amine
CID 130690048
tert-butyl N-[(1S)-1-[4-(2,4-diaminophenyl)-2-pyridinyl]but-3-enyl]carbamate
CID 126739807
methyl (2S)-3-(5-bromo-3-fluoro-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 166544611
tert-butyl N-(5-bromo-6-methoxy-3-pyridinyl)carbamate
CID 73010774
tert-butyl N-[1-(5-bromopyrimidin-2-yl)propan-2-yl]carbamate
CID 172851620
tert-butyl N-[1-[2-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-4-pyridinyl]but-3-enyl]carbamate
CID 174997506

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(5-bromo-2-methoxy-3-pyridinyl)but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[1-(5-bromo-2-methoxy-3-pyridinyl)but-3-enyl]carbamate (CID 123374562) is tert-butyl N-[1-(5-bromo-2-methoxy-3-pyridinyl)but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(5-bromo-2-methoxy-3-pyridinyl)but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(5-bromo-2-methoxy-3-pyridinyl)but-3-enyl]carbamate is C=CCC(NC(=O)OC(C)(C)C)c1cc(Br)cnc1OC.
What is the InChIKey of tert-butyl N-[1-(5-bromo-2-methoxy-3-pyridinyl)but-3-enyl]carbamate?
The InChIKey is PNMBMUOIPFXYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-6-7-12(18-14(19)21-15(2,3)4)11-8-10(16)9-17-13(11)20-5/h6,8-9,12H,1,7H2,2-5H3,(H,18,19).
What are the key properties of tert-butyl N-[1-(5-bromo-2-methoxy-3-pyridinyl)but-3-enyl]carbamate?
tert-butyl N-[1-(5-bromo-2-methoxy-3-pyridinyl)but-3-enyl]carbamate has a molecular weight of 357.25 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(5-bromo-2-methoxy-3-pyridinyl)but-3-enyl]carbamate is sourced from PubChem (CID 123374562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).