tert-butyl N-[2-[(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)amino]ethyl]carbamate

C16H29N3O4 — CID 104932989

IUPACtert-butyl N-[2-[(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)amino]ethyl]carbamate
SMILESCCC(CC)N1C(=O)CC(NCCNC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C16H29N3O4/c1-6-11(7-2)19-13(20)10-12(14(19)21)17-8-9-18-15(22)23-16(3,4)5/h11-12,17H,6-10H2,1-5H3,(H,18,22)
InChIKeyFRXHGRHEDJGTIG-UHFFFAOYSA-N
MW327.43 g/mol
LogP1.42
Rot. Bonds7

About tert-butyl N-[2-[(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)amino]ethyl]carbamate

tert-butyl N-[2-[(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)amino]ethyl]carbamate (PubChem CID 104932989) has the molecular formula C16H29N3O4 and a molecular weight of 327.43 g/mol. Its IUPAC name is tert-butyl N-[2-[(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)amino]ethyl]carbamate
PubChem CID104932989
Molecular FormulaC16H29N3O4
Molecular Weight327.43 g/mol
Exact Mass327.22
IUPAC Nametert-butyl N-[2-[(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)amino]ethyl]carbamate
SMILESCCC(CC)N1C(=O)CC(NCCNC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C16H29N3O4/c1-6-11(7-2)19-13(20)10-12(14(19)21)17-8-9-18-15(22)23-16(3,4)5/h11-12,17H,6-10H2,1-5H3,(H,18,22)
InChIKeyFRXHGRHEDJGTIG-UHFFFAOYSA-N
XLogP1.42
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)amino]ethyl]carbamate (CID 104932989) is tert-butyl N-[2-[(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)amino]ethyl]carbamate is CCC(CC)N1C(=O)CC(NCCNC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl N-[2-[(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)amino]ethyl]carbamate?
The InChIKey is FRXHGRHEDJGTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O4/c1-6-11(7-2)19-13(20)10-12(14(19)21)17-8-9-18-15(22)23-16(3,4)5/h11-12,17H,6-10H2,1-5H3,(H,18,22).
What are the key properties of tert-butyl N-[2-[(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)amino]ethyl]carbamate?
tert-butyl N-[2-[(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)amino]ethyl]carbamate has a molecular weight of 327.43 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)amino]ethyl]carbamate is sourced from PubChem (CID 104932989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).