tert-butyl N-[1-(1-pyridin-4-ylpiperidin-2-yl)prop-2-enyl]carbamate

C18H27N3O2 — CID 69201291

IUPACtert-butyl N-[1-(1-pyridin-4-ylpiperidin-2-yl)prop-2-enyl]carbamate
SMILESC=CC(NC(=O)OC(C)(C)C)C1CCCCN1c1ccncc1
InChIInChI=1S/C18H27N3O2/c1-5-15(20-17(22)23-18(2,3)4)16-8-6-7-13-21(16)14-9-11-19-12-10-14/h5,9-12,15-16H,1,6-8,13H2,2-4H3,(H,20,22)
InChIKeyVEUMEFNEUFZQQG-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.52
Rot. Bonds4

About tert-butyl N-[1-(1-pyridin-4-ylpiperidin-2-yl)prop-2-enyl]carbamate

tert-butyl N-[1-(1-pyridin-4-ylpiperidin-2-yl)prop-2-enyl]carbamate (PubChem CID 69201291) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is tert-butyl N-[1-(1-pyridin-4-ylpiperidin-2-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(1-pyridin-4-ylpiperidin-2-yl)prop-2-enyl]carbamate
PubChem CID69201291
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Nametert-butyl N-[1-(1-pyridin-4-ylpiperidin-2-yl)prop-2-enyl]carbamate
SMILESC=CC(NC(=O)OC(C)(C)C)C1CCCCN1c1ccncc1
InChIInChI=1S/C18H27N3O2/c1-5-15(20-17(22)23-18(2,3)4)16-8-6-7-13-21(16)14-9-11-19-12-10-14/h5,9-12,15-16H,1,6-8,13H2,2-4H3,(H,20,22)
InChIKeyVEUMEFNEUFZQQG-UHFFFAOYSA-N
XLogP3.52
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]carbamate
CID 20801237
tert-butyl 2-(2-pyridin-4-ylethynyl)piperidine-1-carboxylate
CID 130758631
tert-butyl N-(1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl)carbamate;hydrochloride
CID 141300138
tert-butyl N-[(1-pyridin-4-ylpiperidin-3-yl)methyl]carbamate
CID 66805430
tert-butyl N-[(2S)-1-oxo-1-(4-pyridin-4-yloxypiperidin-1-yl)propan-2-yl]carbamate
CID 124727874
tert-butyl (2R)-2-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]piperidine-1-carboxylate
CID 95179847
(2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-pyridin-4-ylacetic acid
CID 124929955
methyl (3R)-3-[5-[(2S)-2-methylpiperidin-1-yl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139580121
tert-butyl N-[(1R)-1-[4-[(3S)-3-methylmorpholin-4-yl]phenyl]ethyl]carbamate
CID 139516361
tert-butyl N-[(1R)-1-(3-cyclopentylimidazol-4-yl)ethyl]carbamate
CID 114986145
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2R)-1-phenylmethoxycarbonylpiperidin-2-yl]acetic acid
CID 93077883
tert-butyl N-[(1S)-1-cyclobutyl-2-oxoethyl]carbamate
CID 137364869

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(1-pyridin-4-ylpiperidin-2-yl)prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[1-(1-pyridin-4-ylpiperidin-2-yl)prop-2-enyl]carbamate (CID 69201291) is tert-butyl N-[1-(1-pyridin-4-ylpiperidin-2-yl)prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(1-pyridin-4-ylpiperidin-2-yl)prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(1-pyridin-4-ylpiperidin-2-yl)prop-2-enyl]carbamate is C=CC(NC(=O)OC(C)(C)C)C1CCCCN1c1ccncc1.
What is the InChIKey of tert-butyl N-[1-(1-pyridin-4-ylpiperidin-2-yl)prop-2-enyl]carbamate?
The InChIKey is VEUMEFNEUFZQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-5-15(20-17(22)23-18(2,3)4)16-8-6-7-13-21(16)14-9-11-19-12-10-14/h5,9-12,15-16H,1,6-8,13H2,2-4H3,(H,20,22).
What are the key properties of tert-butyl N-[1-(1-pyridin-4-ylpiperidin-2-yl)prop-2-enyl]carbamate?
tert-butyl N-[1-(1-pyridin-4-ylpiperidin-2-yl)prop-2-enyl]carbamate has a molecular weight of 317.43 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(1-pyridin-4-ylpiperidin-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 69201291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).