butyl N-[2-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]ethyl]carbamate

C16H29N3O4 — CID 108572325

IUPACbutyl N-[2-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]ethyl]carbamate
SMILESCCCCOC(=O)NCCNC(=O)C1CC(=O)N(C(C)(C)C)C1
InChIInChI=1S/C16H29N3O4/c1-5-6-9-23-15(22)18-8-7-17-14(21)12-10-13(20)19(11-12)16(2,3)4/h12H,5-11H2,1-4H3,(H,17,21)(H,18,22)
InChIKeyLERNNXLALKJLQS-UHFFFAOYSA-N
MW327.43 g/mol
LogP1.28
Rot. Bonds7

About butyl N-[2-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]ethyl]carbamate

butyl N-[2-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]ethyl]carbamate (PubChem CID 108572325) has the molecular formula C16H29N3O4 and a molecular weight of 327.43 g/mol. Its IUPAC name is butyl N-[2-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]ethyl]carbamate.

Molecular Properties

Compound Namebutyl N-[2-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]ethyl]carbamate
PubChem CID108572325
Molecular FormulaC16H29N3O4
Molecular Weight327.43 g/mol
Exact Mass327.22
IUPAC Namebutyl N-[2-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]ethyl]carbamate
SMILESCCCCOC(=O)NCCNC(=O)C1CC(=O)N(C(C)(C)C)C1
InChIInChI=1S/C16H29N3O4/c1-5-6-9-23-15(22)18-8-7-17-14(21)12-10-13(20)19(11-12)16(2,3)4/h12H,5-11H2,1-4H3,(H,17,21)(H,18,22)
InChIKeyLERNNXLALKJLQS-UHFFFAOYSA-N
XLogP1.28
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.28
H-Bond Donors ≤ 52
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 butyl N-[2-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]ethyl]carbamate?
The IUPAC name of butyl N-[2-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]ethyl]carbamate (CID 108572325) is butyl N-[2-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]ethyl]carbamate.
What is the SMILES notation for butyl N-[2-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]ethyl]carbamate?
The canonical SMILES for butyl N-[2-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]ethyl]carbamate is CCCCOC(=O)NCCNC(=O)C1CC(=O)N(C(C)(C)C)C1.
What is the InChIKey of butyl N-[2-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]ethyl]carbamate?
The InChIKey is LERNNXLALKJLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O4/c1-5-6-9-23-15(22)18-8-7-17-14(21)12-10-13(20)19(11-12)16(2,3)4/h12H,5-11H2,1-4H3,(H,17,21)(H,18,22).
What are the key properties of butyl N-[2-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]ethyl]carbamate?
butyl N-[2-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]ethyl]carbamate has a molecular weight of 327.43 g/mol, XLogP of 1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[2-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]ethyl]carbamate is sourced from PubChem (CID 108572325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).