tert-butyl 2-[2-[(5-oxopyrrolidin-3-yl)amino]propyl]piperidine-1-carboxylate

C17H31N3O3 — CID 106182504

IUPACtert-butyl 2-[2-[(5-oxopyrrolidin-3-yl)amino]propyl]piperidine-1-carboxylate
SMILESCC(CC1CCCCN1C(=O)OC(C)(C)C)NC1CNC(=O)C1
InChIInChI=1S/C17H31N3O3/c1-12(19-13-10-15(21)18-11-13)9-14-7-5-6-8-20(14)16(22)23-17(2,3)4/h12-14,19H,5-11H2,1-4H3,(H,18,21)
InChIKeyATYBJWNWDJLOTJ-UHFFFAOYSA-N
MW325.45 g/mol
LogP2.03
Rot. Bonds4

About tert-butyl 2-[2-[(5-oxopyrrolidin-3-yl)amino]propyl]piperidine-1-carboxylate

tert-butyl 2-[2-[(5-oxopyrrolidin-3-yl)amino]propyl]piperidine-1-carboxylate (PubChem CID 106182504) has the molecular formula C17H31N3O3 and a molecular weight of 325.45 g/mol. Its IUPAC name is tert-butyl 2-[2-[(5-oxopyrrolidin-3-yl)amino]propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(5-oxopyrrolidin-3-yl)amino]propyl]piperidine-1-carboxylate
PubChem CID106182504
Molecular FormulaC17H31N3O3
Molecular Weight325.45 g/mol
Exact Mass325.24
IUPAC Nametert-butyl 2-[2-[(5-oxopyrrolidin-3-yl)amino]propyl]piperidine-1-carboxylate
SMILESCC(CC1CCCCN1C(=O)OC(C)(C)C)NC1CNC(=O)C1
InChIInChI=1S/C17H31N3O3/c1-12(19-13-10-15(21)18-11-13)9-14-7-5-6-8-20(14)16(22)23-17(2,3)4/h12-14,19H,5-11H2,1-4H3,(H,18,21)
InChIKeyATYBJWNWDJLOTJ-UHFFFAOYSA-N
XLogP2.03
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[2-(thiolan-3-ylamino)propyl]piperidine-1-carboxylate
CID 103062610
tert-butyl 2-[2-(hydroxyamino)propyl]piperidine-1-carboxylate
CID 82687309
tert-butyl 2-[2-(cyclohex-3-en-1-ylamino)propyl]piperidine-1-carboxylate
CID 103724014
tert-butyl 2-[2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]propyl]piperidine-1-carboxylate
CID 113248704
tert-butyl 2-[2-[(1-methylpiperidin-3-yl)amino]propyl]pyrrolidine-1-carboxylate
CID 103723649
tert-butyl 2-[2-(3-methylbutan-2-ylamino)propyl]piperidine-1-carboxylate
CID 103723941
tert-butyl 2-(2-aminopropyl)piperidine-1-carboxylate
CID 79549369
tert-butyl 2-[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]propyl]piperidine-1-carboxylate
CID 103723958
tert-butyl 2-[2-(but-3-yn-2-ylamino)propyl]piperidine-1-carboxylate
CID 114415063
tert-butyl 2-[2-(2,2,2-trifluoroethylamino)propyl]piperidine-1-carboxylate
CID 103723920
tert-butyl 2-[2-[(2-methyloxan-4-yl)amino]propyl]pyrrolidine-1-carboxylate
CID 104871958
tert-butyl 2-[2-(1-methoxypropan-2-ylamino)propyl]azepane-1-carboxylate
CID 103724545

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(5-oxopyrrolidin-3-yl)amino]propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[(5-oxopyrrolidin-3-yl)amino]propyl]piperidine-1-carboxylate (CID 106182504) is tert-butyl 2-[2-[(5-oxopyrrolidin-3-yl)amino]propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[(5-oxopyrrolidin-3-yl)amino]propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[(5-oxopyrrolidin-3-yl)amino]propyl]piperidine-1-carboxylate is CC(CC1CCCCN1C(=O)OC(C)(C)C)NC1CNC(=O)C1.
What is the InChIKey of tert-butyl 2-[2-[(5-oxopyrrolidin-3-yl)amino]propyl]piperidine-1-carboxylate?
The InChIKey is ATYBJWNWDJLOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O3/c1-12(19-13-10-15(21)18-11-13)9-14-7-5-6-8-20(14)16(22)23-17(2,3)4/h12-14,19H,5-11H2,1-4H3,(H,18,21).
What are the key properties of tert-butyl 2-[2-[(5-oxopyrrolidin-3-yl)amino]propyl]piperidine-1-carboxylate?
tert-butyl 2-[2-[(5-oxopyrrolidin-3-yl)amino]propyl]piperidine-1-carboxylate has a molecular weight of 325.45 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[(5-oxopyrrolidin-3-yl)amino]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 106182504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).