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

C15H21ClN2O2 — CID 170490142

IUPACtert-butyl N-[4-(5-chloro-3-methyl-2-pyridinyl)but-3-enyl]carbamate
SMILESCc1cc(Cl)cnc1C=CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H21ClN2O2/c1-11-9-12(16)10-18-13(11)7-5-6-8-17-14(19)20-15(2,3)4/h5,7,9-10H,6,8H2,1-4H3,(H,17,19)
InChIKeyCPUVRNYMPYPSQR-UHFFFAOYSA-N
MW296.80 g/mol
LogP3.97
Rot. Bonds4

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

tert-butyl N-[4-(5-chloro-3-methyl-2-pyridinyl)but-3-enyl]carbamate (PubChem CID 170490142) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is tert-butyl N-[4-(5-chloro-3-methyl-2-pyridinyl)but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(5-chloro-3-methyl-2-pyridinyl)but-3-enyl]carbamate
PubChem CID170490142
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Nametert-butyl N-[4-(5-chloro-3-methyl-2-pyridinyl)but-3-enyl]carbamate
SMILESCc1cc(Cl)cnc1C=CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H21ClN2O2/c1-11-9-12(16)10-18-13(11)7-5-6-8-17-14(19)20-15(2,3)4/h5,7,9-10H,6,8H2,1-4H3,(H,17,19)
InChIKeyCPUVRNYMPYPSQR-UHFFFAOYSA-N
XLogP3.97
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(2,5-dichloro-3-pyridinyl)but-3-enyl]carbamate
CID 170490185
tert-butyl N-[4-(5-chloro-2-methylphenyl)but-3-enyl]carbamate
CID 170489959
tert-butyl N-[4-(5-chloro-6-fluoro-3-pyridinyl)but-3-enyl]carbamate
CID 170490180
tert-butyl N-[4-(2-chloro-5-fluoro-4-pyridinyl)but-3-enyl]carbamate
CID 170491537
tert-butyl N-[4-(4-methyl-3-pyridinyl)but-3-enyl]carbamate
CID 170489930
tert-butyl N-[4-(3-chloro-2-pyridinyl)but-3-enyl]carbamate
CID 170489906
tert-butyl N-[4-(3-chloro-4-pyridinyl)but-3-enyl]carbamate
CID 170489916
tert-butyl N-[4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-enyl]carbamate
CID 170490540
tert-butyl N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]carbamate
CID 115697235
tert-butyl N-[4-(4,5-diamino-2-methylphenyl)but-3-enyl]carbamate
CID 170490406
tert-butyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170490014
tert-butyl N-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]carbamate
CID 170490325

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(5-chloro-3-methyl-2-pyridinyl)but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-(5-chloro-3-methyl-2-pyridinyl)but-3-enyl]carbamate (CID 170490142) is tert-butyl N-[4-(5-chloro-3-methyl-2-pyridinyl)but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(5-chloro-3-methyl-2-pyridinyl)but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(5-chloro-3-methyl-2-pyridinyl)but-3-enyl]carbamate is Cc1cc(Cl)cnc1C=CCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-(5-chloro-3-methyl-2-pyridinyl)but-3-enyl]carbamate?
The InChIKey is CPUVRNYMPYPSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-11-9-12(16)10-18-13(11)7-5-6-8-17-14(19)20-15(2,3)4/h5,7,9-10H,6,8H2,1-4H3,(H,17,19).
What are the key properties of tert-butyl N-[4-(5-chloro-3-methyl-2-pyridinyl)but-3-enyl]carbamate?
tert-butyl N-[4-(5-chloro-3-methyl-2-pyridinyl)but-3-enyl]carbamate has a molecular weight of 296.80 g/mol, XLogP of 3.97, 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-3-methyl-2-pyridinyl)but-3-enyl]carbamate is sourced from PubChem (CID 170490142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).