tert-butyl N-[4-(2,5-dichloro-3-pyridinyl)but-3-enyl]carbamate

C14H18Cl2N2O2 — CID 170490185

IUPACtert-butyl N-[4-(2,5-dichloro-3-pyridinyl)but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1cc(Cl)cnc1Cl
InChIInChI=1S/C14H18Cl2N2O2/c1-14(2,3)20-13(19)17-7-5-4-6-10-8-11(15)9-18-12(10)16/h4,6,8-9H,5,7H2,1-3H3,(H,17,19)
InChIKeyYCVYKHWCEMYRKT-UHFFFAOYSA-N
MW317.22 g/mol
LogP4.32
Rot. Bonds4

About tert-butyl N-[4-(2,5-dichloro-3-pyridinyl)but-3-enyl]carbamate

tert-butyl N-[4-(2,5-dichloro-3-pyridinyl)but-3-enyl]carbamate (PubChem CID 170490185) has the molecular formula C14H18Cl2N2O2 and a molecular weight of 317.22 g/mol. Its IUPAC name is tert-butyl N-[4-(2,5-dichloro-3-pyridinyl)but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2,5-dichloro-3-pyridinyl)but-3-enyl]carbamate
PubChem CID170490185
Molecular FormulaC14H18Cl2N2O2
Molecular Weight317.22 g/mol
Exact Mass316.07
IUPAC Nametert-butyl N-[4-(2,5-dichloro-3-pyridinyl)but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1cc(Cl)cnc1Cl
InChIInChI=1S/C14H18Cl2N2O2/c1-14(2,3)20-13(19)17-7-5-4-6-10-8-11(15)9-18-12(10)16/h4,6,8-9H,5,7H2,1-3H3,(H,17,19)
InChIKeyYCVYKHWCEMYRKT-UHFFFAOYSA-N
XLogP4.32
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(5-chloro-3-methyl-2-pyridinyl)but-3-enyl]carbamate
CID 170490142
tert-butyl N-[4-(5-chloro-2-methylphenyl)but-3-enyl]carbamate
CID 170489959
benzyl N-[4-(2,5-dichloro-3-pyridinyl)but-3-enyl]carbamate
CID 170493768
tert-butyl N-[4-(2-chloro-5-fluoro-4-pyridinyl)but-3-enyl]carbamate
CID 170491537
tert-butyl N-[4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-enyl]carbamate
CID 170490540
tert-butyl N-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]carbamate
CID 170490325
tert-butyl N-[4-(3-chloro-4-pyridinyl)but-3-enyl]carbamate
CID 170489916
2-amino-5-chloro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170491095
tert-butyl N-[4-(5-chloro-6-fluoro-3-pyridinyl)but-3-enyl]carbamate
CID 170490180
tert-butyl N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]carbamate
CID 115697235
tert-butyl N-[4-(2-chloro-5-hydroxyphenyl)but-3-enyl]carbamate
CID 170490027
tert-butyl N-[4-(2-formyl-4,5-dimethoxyphenyl)but-3-enyl]carbamate
CID 170491319

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2,5-dichloro-3-pyridinyl)but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2,5-dichloro-3-pyridinyl)but-3-enyl]carbamate (CID 170490185) is tert-butyl N-[4-(2,5-dichloro-3-pyridinyl)but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2,5-dichloro-3-pyridinyl)but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2,5-dichloro-3-pyridinyl)but-3-enyl]carbamate is CC(C)(C)OC(=O)NCCC=Cc1cc(Cl)cnc1Cl.
What is the InChIKey of tert-butyl N-[4-(2,5-dichloro-3-pyridinyl)but-3-enyl]carbamate?
The InChIKey is YCVYKHWCEMYRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2O2/c1-14(2,3)20-13(19)17-7-5-4-6-10-8-11(15)9-18-12(10)16/h4,6,8-9H,5,7H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl N-[4-(2,5-dichloro-3-pyridinyl)but-3-enyl]carbamate?
tert-butyl N-[4-(2,5-dichloro-3-pyridinyl)but-3-enyl]carbamate has a molecular weight of 317.22 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2,5-dichloro-3-pyridinyl)but-3-enyl]carbamate is sourced from PubChem (CID 170490185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).