tert-butyl N-[4-(5-chloro-6-fluoro-3-pyridinyl)but-3-enyl]carbamate

C14H18ClFN2O2 — CID 170490180

IUPACtert-butyl N-[4-(5-chloro-6-fluoro-3-pyridinyl)but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1cnc(F)c(Cl)c1
InChIInChI=1S/C14H18ClFN2O2/c1-14(2,3)20-13(19)17-7-5-4-6-10-8-11(15)12(16)18-9-10/h4,6,8-9H,5,7H2,1-3H3,(H,17,19)
InChIKeyFAEUHOMGACQORJ-UHFFFAOYSA-N
MW300.76 g/mol
LogP3.80
Rot. Bonds4

About tert-butyl N-[4-(5-chloro-6-fluoro-3-pyridinyl)but-3-enyl]carbamate

tert-butyl N-[4-(5-chloro-6-fluoro-3-pyridinyl)but-3-enyl]carbamate (PubChem CID 170490180) has the molecular formula C14H18ClFN2O2 and a molecular weight of 300.76 g/mol. Its IUPAC name is tert-butyl N-[4-(5-chloro-6-fluoro-3-pyridinyl)but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(5-chloro-6-fluoro-3-pyridinyl)but-3-enyl]carbamate
PubChem CID170490180
Molecular FormulaC14H18ClFN2O2
Molecular Weight300.76 g/mol
Exact Mass300.10
IUPAC Nametert-butyl N-[4-(5-chloro-6-fluoro-3-pyridinyl)but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1cnc(F)c(Cl)c1
InChIInChI=1S/C14H18ClFN2O2/c1-14(2,3)20-13(19)17-7-5-4-6-10-8-11(15)12(16)18-9-10/h4,6,8-9H,5,7H2,1-3H3,(H,17,19)
InChIKeyFAEUHOMGACQORJ-UHFFFAOYSA-N
XLogP3.80
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.76
LogP ≤ 53.80
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'}

Analyze tert-butyl N-[4-(5-chloro-6-fluoro-3-pyridinyl)but-3-enyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170490014
tert-butyl N-[4-(2,6-difluoro-4-pyridinyl)but-3-enyl]carbamate
CID 170491540
tert-butyl N-[4-(2-chloro-5-fluoro-4-pyridinyl)but-3-enyl]carbamate
CID 170491537
tert-butyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170490032
9H-fluoren-9-ylmethyl N-[4-(5-chloro-6-fluoro-3-pyridinyl)but-3-enyl]carbamate
CID 170491971
tert-butyl N-[4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]but-3-enyl]carbamate
CID 170490429
2-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170490704
2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]pyridine-3-carboxylic acid
CID 169467897
tert-butyl N-[4-(5-chloro-3-methyl-2-pyridinyl)but-3-enyl]carbamate
CID 170490142
tert-butyl N-[4-[5-(hydroxymethyl)-3-pyridinyl]but-3-enyl]carbamate
CID 170490205
tert-butyl N-[4-(2,5-dichloro-3-pyridinyl)but-3-enyl]carbamate
CID 170490185
tert-butyl N-[4-(3-fluorophenyl)but-3-enyl]carbamate
CID 170489856

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(5-chloro-6-fluoro-3-pyridinyl)but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-(5-chloro-6-fluoro-3-pyridinyl)but-3-enyl]carbamate (CID 170490180) is tert-butyl N-[4-(5-chloro-6-fluoro-3-pyridinyl)but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(5-chloro-6-fluoro-3-pyridinyl)but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(5-chloro-6-fluoro-3-pyridinyl)but-3-enyl]carbamate is CC(C)(C)OC(=O)NCCC=Cc1cnc(F)c(Cl)c1.
What is the InChIKey of tert-butyl N-[4-(5-chloro-6-fluoro-3-pyridinyl)but-3-enyl]carbamate?
The InChIKey is FAEUHOMGACQORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2O2/c1-14(2,3)20-13(19)17-7-5-4-6-10-8-11(15)12(16)18-9-10/h4,6,8-9H,5,7H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl N-[4-(5-chloro-6-fluoro-3-pyridinyl)but-3-enyl]carbamate?
tert-butyl N-[4-(5-chloro-6-fluoro-3-pyridinyl)but-3-enyl]carbamate has a molecular weight of 300.76 g/mol, XLogP of 3.80, 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-(5-chloro-6-fluoro-3-pyridinyl)but-3-enyl]carbamate is sourced from PubChem (CID 170490180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).