tert-butyl N-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-N-propylcarbamate

C18H29N3O2 — CID 102540827

IUPACtert-butyl N-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-N-propylcarbamate
SMILESCCCN(C(=O)OC(C)(C)C)c1ccc(C2CCCN2C)cn1
InChIInChI=1S/C18H29N3O2/c1-6-11-21(17(22)23-18(2,3)4)16-10-9-14(13-19-16)15-8-7-12-20(15)5/h9-10,13,15H,6-8,11-12H2,1-5H3
InChIKeyKKONAWZIRIQULN-UHFFFAOYSA-N
MW319.45 g/mol
LogP4.00
Rot. Bonds4

About tert-butyl N-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-N-propylcarbamate

tert-butyl N-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-N-propylcarbamate (PubChem CID 102540827) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is tert-butyl N-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-N-propylcarbamate
PubChem CID102540827
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Nametert-butyl N-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-N-propylcarbamate
SMILESCCCN(C(=O)OC(C)(C)C)c1ccc(C2CCCN2C)cn1
InChIInChI=1S/C18H29N3O2/c1-6-11-21(17(22)23-18(2,3)4)16-10-9-14(13-19-16)15-8-7-12-20(15)5/h9-10,13,15H,6-8,11-12H2,1-5H3
InChIKeyKKONAWZIRIQULN-UHFFFAOYSA-N
XLogP4.00
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-N-propylcarbamate (CID 102540827) is tert-butyl N-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-N-propylcarbamate is CCCN(C(=O)OC(C)(C)C)c1ccc(C2CCCN2C)cn1.
What is the InChIKey of tert-butyl N-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-N-propylcarbamate?
The InChIKey is KKONAWZIRIQULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-6-11-21(17(22)23-18(2,3)4)16-10-9-14(13-19-16)15-8-7-12-20(15)5/h9-10,13,15H,6-8,11-12H2,1-5H3.
What are the key properties of tert-butyl N-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-N-propylcarbamate?
tert-butyl N-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-N-propylcarbamate has a molecular weight of 319.45 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-N-propylcarbamate is sourced from PubChem (CID 102540827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).