tert-butyl N-(1-pyridin-3-ylethenylamino)carbamate

C12H17N3O2 — CID 2589873

IUPACtert-butyl N-(1-pyridin-3-ylethenylamino)carbamate
SMILESC=C(NNC(=O)OC(C)(C)C)c1cccnc1
InChIInChI=1S/C12H17N3O2/c1-9(10-6-5-7-13-8-10)14-15-11(16)17-12(2,3)4/h5-8,14H,1H2,2-4H3,(H,15,16)
InChIKeyMVFQCZOAVMCJRV-UHFFFAOYSA-N
MW235.29 g/mol
LogP2.08
Rot. Bonds3

About tert-butyl N-(1-pyridin-3-ylethenylamino)carbamate

tert-butyl N-(1-pyridin-3-ylethenylamino)carbamate (PubChem CID 2589873) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is tert-butyl N-(1-pyridin-3-ylethenylamino)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-pyridin-3-ylethenylamino)carbamate
PubChem CID2589873
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Nametert-butyl N-(1-pyridin-3-ylethenylamino)carbamate
SMILESC=C(NNC(=O)OC(C)(C)C)c1cccnc1
InChIInChI=1S/C12H17N3O2/c1-9(10-6-5-7-13-8-10)14-15-11(16)17-12(2,3)4/h5-8,14H,1H2,2-4H3,(H,15,16)
InChIKeyMVFQCZOAVMCJRV-UHFFFAOYSA-N
XLogP2.08
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(1-phenylethenylamino)carbamate
CID 2692506
tert-butyl pyridine-3-carboxylate;ethane
CID 174774588
tert-butyl 3-oxo-3-pyridin-3-ylpropanoate
CID 22925074
N'-[1-(4-methoxyphenyl)ethenyl]pyridine-3-carbohydrazide
CID 4744370
(1-pyridin-3-ylethenylamino)thiourea
CID 4661385
3,4,5-trihydroxy-N'-(1-pyridin-3-ylethenyl)benzohydrazide
CID 3490793
tert-butyl N-(1-phenylethenyl)carbamate
CID 24881759
benzyl N-(1-pyridin-3-ylethenyl)carbamate
CID 11851043
tert-butyl N-[[3-(trifluoromethyl)pyridine-4-carbonyl]amino]carbamate
CID 175174344
tert-butyl N-[(2S)-3-oxo-6-(pyridine-3-carbonylamino)hexan-2-yl]carbamate
CID 158154704
(111C)methyl pyridine-3-carboxylate
CID 11309537
2-(methylamino)-1-pyridin-3-ylprop-2-en-1-one
CID 141355230

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-pyridin-3-ylethenylamino)carbamate?
The IUPAC name of tert-butyl N-(1-pyridin-3-ylethenylamino)carbamate (CID 2589873) is tert-butyl N-(1-pyridin-3-ylethenylamino)carbamate.
What is the SMILES notation for tert-butyl N-(1-pyridin-3-ylethenylamino)carbamate?
The canonical SMILES for tert-butyl N-(1-pyridin-3-ylethenylamino)carbamate is C=C(NNC(=O)OC(C)(C)C)c1cccnc1.
What is the InChIKey of tert-butyl N-(1-pyridin-3-ylethenylamino)carbamate?
The InChIKey is MVFQCZOAVMCJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-9(10-6-5-7-13-8-10)14-15-11(16)17-12(2,3)4/h5-8,14H,1H2,2-4H3,(H,15,16).
What are the key properties of tert-butyl N-(1-pyridin-3-ylethenylamino)carbamate?
tert-butyl N-(1-pyridin-3-ylethenylamino)carbamate has a molecular weight of 235.29 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-pyridin-3-ylethenylamino)carbamate is sourced from PubChem (CID 2589873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).