tert-butyl 2,5-diamino-2-(pyrrolidine-1-carbonyl)pentanoate

C14H27N3O3 — CID 151986614

IUPACtert-butyl 2,5-diamino-2-(pyrrolidine-1-carbonyl)pentanoate
SMILESCC(C)(C)OC(=O)C(N)(CCCN)C(=O)N1CCCC1
InChIInChI=1S/C14H27N3O3/c1-13(2,3)20-12(19)14(16,7-6-8-15)11(18)17-9-4-5-10-17/h4-10,15-16H2,1-3H3
InChIKeyUDUFQDLMHNZLCM-UHFFFAOYSA-N
MW285.39 g/mol
LogP0.39
Rot. Bonds5

About tert-butyl 2,5-diamino-2-(pyrrolidine-1-carbonyl)pentanoate

tert-butyl 2,5-diamino-2-(pyrrolidine-1-carbonyl)pentanoate (PubChem CID 151986614) has the molecular formula C14H27N3O3 and a molecular weight of 285.39 g/mol. Its IUPAC name is tert-butyl 2,5-diamino-2-(pyrrolidine-1-carbonyl)pentanoate.

Molecular Properties

Compound Nametert-butyl 2,5-diamino-2-(pyrrolidine-1-carbonyl)pentanoate
PubChem CID151986614
Molecular FormulaC14H27N3O3
Molecular Weight285.39 g/mol
Exact Mass285.21
IUPAC Nametert-butyl 2,5-diamino-2-(pyrrolidine-1-carbonyl)pentanoate
SMILESCC(C)(C)OC(=O)C(N)(CCCN)C(=O)N1CCCC1
InChIInChI=1S/C14H27N3O3/c1-13(2,3)20-12(19)14(16,7-6-8-15)11(18)17-9-4-5-10-17/h4-10,15-16H2,1-3H3
InChIKeyUDUFQDLMHNZLCM-UHFFFAOYSA-N
XLogP0.39
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,5-diamino-2-(pyrrolidine-1-carbonyl)pentanoate?
The IUPAC name of tert-butyl 2,5-diamino-2-(pyrrolidine-1-carbonyl)pentanoate (CID 151986614) is tert-butyl 2,5-diamino-2-(pyrrolidine-1-carbonyl)pentanoate.
What is the SMILES notation for tert-butyl 2,5-diamino-2-(pyrrolidine-1-carbonyl)pentanoate?
The canonical SMILES for tert-butyl 2,5-diamino-2-(pyrrolidine-1-carbonyl)pentanoate is CC(C)(C)OC(=O)C(N)(CCCN)C(=O)N1CCCC1.
What is the InChIKey of tert-butyl 2,5-diamino-2-(pyrrolidine-1-carbonyl)pentanoate?
The InChIKey is UDUFQDLMHNZLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O3/c1-13(2,3)20-12(19)14(16,7-6-8-15)11(18)17-9-4-5-10-17/h4-10,15-16H2,1-3H3.
What are the key properties of tert-butyl 2,5-diamino-2-(pyrrolidine-1-carbonyl)pentanoate?
tert-butyl 2,5-diamino-2-(pyrrolidine-1-carbonyl)pentanoate has a molecular weight of 285.39 g/mol, XLogP of 0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,5-diamino-2-(pyrrolidine-1-carbonyl)pentanoate is sourced from PubChem (CID 151986614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).