tert-butyl N-[4-(3-pyrrolidin-1-ylprop-1-ynyl)-3-pyridinyl]carbamate

C17H23N3O2 — CID 86603563

IUPACtert-butyl N-[4-(3-pyrrolidin-1-ylprop-1-ynyl)-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnccc1C#CCN1CCCC1
InChIInChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)19-15-13-18-9-8-14(15)7-6-12-20-10-4-5-11-20/h8-9,13H,4-5,10-12H2,1-3H3,(H,19,21)
InChIKeyDIONSSBDBJLRAX-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.88
Rot. Bonds2

About tert-butyl N-[4-(3-pyrrolidin-1-ylprop-1-ynyl)-3-pyridinyl]carbamate

tert-butyl N-[4-(3-pyrrolidin-1-ylprop-1-ynyl)-3-pyridinyl]carbamate (PubChem CID 86603563) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is tert-butyl N-[4-(3-pyrrolidin-1-ylprop-1-ynyl)-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(3-pyrrolidin-1-ylprop-1-ynyl)-3-pyridinyl]carbamate
PubChem CID86603563
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Nametert-butyl N-[4-(3-pyrrolidin-1-ylprop-1-ynyl)-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnccc1C#CCN1CCCC1
InChIInChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)19-15-13-18-9-8-14(15)7-6-12-20-10-4-5-11-20/h8-9,13H,4-5,10-12H2,1-3H3,(H,19,21)
InChIKeyDIONSSBDBJLRAX-UHFFFAOYSA-N
XLogP2.88
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3-pyrrolidin-1-ylprop-1-ynyl)-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-(3-pyrrolidin-1-ylprop-1-ynyl)-3-pyridinyl]carbamate (CID 86603563) is tert-butyl N-[4-(3-pyrrolidin-1-ylprop-1-ynyl)-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(3-pyrrolidin-1-ylprop-1-ynyl)-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(3-pyrrolidin-1-ylprop-1-ynyl)-3-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cnccc1C#CCN1CCCC1.
What is the InChIKey of tert-butyl N-[4-(3-pyrrolidin-1-ylprop-1-ynyl)-3-pyridinyl]carbamate?
The InChIKey is DIONSSBDBJLRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)19-15-13-18-9-8-14(15)7-6-12-20-10-4-5-11-20/h8-9,13H,4-5,10-12H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[4-(3-pyrrolidin-1-ylprop-1-ynyl)-3-pyridinyl]carbamate?
tert-butyl N-[4-(3-pyrrolidin-1-ylprop-1-ynyl)-3-pyridinyl]carbamate has a molecular weight of 301.39 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(3-pyrrolidin-1-ylprop-1-ynyl)-3-pyridinyl]carbamate is sourced from PubChem (CID 86603563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).