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

C14H19ClN2O2 — CID 170489916

IUPACtert-butyl N-[4-(3-chloro-4-pyridinyl)but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1ccncc1Cl
InChIInChI=1S/C14H19ClN2O2/c1-14(2,3)19-13(18)17-8-5-4-6-11-7-9-16-10-12(11)15/h4,6-7,9-10H,5,8H2,1-3H3,(H,17,18)
InChIKeyKVUQHRSNBZGWMD-UHFFFAOYSA-N
MW282.77 g/mol
LogP3.66
Rot. Bonds4

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

tert-butyl N-[4-(3-chloro-4-pyridinyl)but-3-enyl]carbamate (PubChem CID 170489916) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is tert-butyl N-[4-(3-chloro-4-pyridinyl)but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(3-chloro-4-pyridinyl)but-3-enyl]carbamate
PubChem CID170489916
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Nametert-butyl N-[4-(3-chloro-4-pyridinyl)but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1ccncc1Cl
InChIInChI=1S/C14H19ClN2O2/c1-14(2,3)19-13(18)17-8-5-4-6-11-7-9-16-10-12(11)15/h4,6-7,9-10H,5,8H2,1-3H3,(H,17,18)
InChIKeyKVUQHRSNBZGWMD-UHFFFAOYSA-N
XLogP3.66
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-(3-chloro-4-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

N-[4-(3-chloro-4-pyridinyl)but-3-enyl]acetamide
CID 170488130
tert-butyl N-[4-(4-methyl-3-pyridinyl)but-3-enyl]carbamate
CID 170489930
methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]pyridine-4-carboxylate
CID 170490904
tert-butyl N-[4-(2-chloro-5-hydroxyphenyl)but-3-enyl]carbamate
CID 170490027
tert-butyl N-[4-(3-chloro-2-pyridinyl)but-3-enyl]carbamate
CID 170489906
tert-butyl N-[4-(2,5-dichloro-3-pyridinyl)but-3-enyl]carbamate
CID 170490185
tert-butyl N-[2-(4-chloro-3-pyridinyl)ethyl]carbamate
CID 141078611
tert-butyl N-[4-(5-chloro-2-methylphenyl)but-3-enyl]carbamate
CID 170489959
2-chloro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170490709
tert-butyl N-[4-(2-chloro-5-fluoro-4-pyridinyl)but-3-enyl]carbamate
CID 170491537
tert-butyl N-[4-(5-chloro-3-methyl-2-pyridinyl)but-3-enyl]carbamate
CID 170490142
tert-butyl N-[4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-enyl]carbamate
CID 170490540

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3-chloro-4-pyridinyl)but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-(3-chloro-4-pyridinyl)but-3-enyl]carbamate (CID 170489916) is tert-butyl N-[4-(3-chloro-4-pyridinyl)but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(3-chloro-4-pyridinyl)but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(3-chloro-4-pyridinyl)but-3-enyl]carbamate is CC(C)(C)OC(=O)NCCC=Cc1ccncc1Cl.
What is the InChIKey of tert-butyl N-[4-(3-chloro-4-pyridinyl)but-3-enyl]carbamate?
The InChIKey is KVUQHRSNBZGWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-14(2,3)19-13(18)17-8-5-4-6-11-7-9-16-10-12(11)15/h4,6-7,9-10H,5,8H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-[4-(3-chloro-4-pyridinyl)but-3-enyl]carbamate?
tert-butyl N-[4-(3-chloro-4-pyridinyl)but-3-enyl]carbamate has a molecular weight of 282.77 g/mol, XLogP of 3.66, 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-(3-chloro-4-pyridinyl)but-3-enyl]carbamate is sourced from PubChem (CID 170489916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).