tert-butyl 2-[1-(3-pyrrolidin-1-ylpropylamino)ethyl]piperidine-1-carboxylate

C19H37N3O2 — CID 119033826

IUPACtert-butyl 2-[1-(3-pyrrolidin-1-ylpropylamino)ethyl]piperidine-1-carboxylate
SMILESCC(NCCCN1CCCC1)C1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H37N3O2/c1-16(20-11-9-14-21-12-7-8-13-21)17-10-5-6-15-22(17)18(23)24-19(2,3)4/h16-17,20H,5-15H2,1-4H3
InChIKeyTZEGYJBNWOOEFH-UHFFFAOYSA-N
MW339.52 g/mol
LogP3.24
Rot. Bonds6

About tert-butyl 2-[1-(3-pyrrolidin-1-ylpropylamino)ethyl]piperidine-1-carboxylate

tert-butyl 2-[1-(3-pyrrolidin-1-ylpropylamino)ethyl]piperidine-1-carboxylate (PubChem CID 119033826) has the molecular formula C19H37N3O2 and a molecular weight of 339.52 g/mol. Its IUPAC name is tert-butyl 2-[1-(3-pyrrolidin-1-ylpropylamino)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[1-(3-pyrrolidin-1-ylpropylamino)ethyl]piperidine-1-carboxylate
PubChem CID119033826
Molecular FormulaC19H37N3O2
Molecular Weight339.52 g/mol
Exact Mass339.29
IUPAC Nametert-butyl 2-[1-(3-pyrrolidin-1-ylpropylamino)ethyl]piperidine-1-carboxylate
SMILESCC(NCCCN1CCCC1)C1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H37N3O2/c1-16(20-11-9-14-21-12-7-8-13-21)17-10-5-6-15-22(17)18(23)24-19(2,3)4/h16-17,20H,5-15H2,1-4H3
InChIKeyTZEGYJBNWOOEFH-UHFFFAOYSA-N
XLogP3.24
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.52
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(3-pyrrolidin-1-ylpropylamino)ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[1-(3-pyrrolidin-1-ylpropylamino)ethyl]piperidine-1-carboxylate (CID 119033826) is tert-butyl 2-[1-(3-pyrrolidin-1-ylpropylamino)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[1-(3-pyrrolidin-1-ylpropylamino)ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[1-(3-pyrrolidin-1-ylpropylamino)ethyl]piperidine-1-carboxylate is CC(NCCCN1CCCC1)C1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[1-(3-pyrrolidin-1-ylpropylamino)ethyl]piperidine-1-carboxylate?
The InChIKey is TZEGYJBNWOOEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N3O2/c1-16(20-11-9-14-21-12-7-8-13-21)17-10-5-6-15-22(17)18(23)24-19(2,3)4/h16-17,20H,5-15H2,1-4H3.
What are the key properties of tert-butyl 2-[1-(3-pyrrolidin-1-ylpropylamino)ethyl]piperidine-1-carboxylate?
tert-butyl 2-[1-(3-pyrrolidin-1-ylpropylamino)ethyl]piperidine-1-carboxylate has a molecular weight of 339.52 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(3-pyrrolidin-1-ylpropylamino)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 119033826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).