tert-butyl N-[4-(5-methoxy-3-oxo-1,2-dihydropyrrol-2-yl)butyl]carbamate

C14H24N2O4 — CID 155596655

IUPACtert-butyl N-[4-(5-methoxy-3-oxo-1,2-dihydropyrrol-2-yl)butyl]carbamate
SMILESCOC1=CC(=O)C(CCCCNC(=O)OC(C)(C)C)N1
InChIInChI=1S/C14H24N2O4/c1-14(2,3)20-13(18)15-8-6-5-7-10-11(17)9-12(16-10)19-4/h9-10,16H,5-8H2,1-4H3,(H,15,18)
InChIKeyGLTSTWUEZJDBHF-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.71
Rot. Bonds6

About tert-butyl N-[4-(5-methoxy-3-oxo-1,2-dihydropyrrol-2-yl)butyl]carbamate

tert-butyl N-[4-(5-methoxy-3-oxo-1,2-dihydropyrrol-2-yl)butyl]carbamate (PubChem CID 155596655) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is tert-butyl N-[4-(5-methoxy-3-oxo-1,2-dihydropyrrol-2-yl)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(5-methoxy-3-oxo-1,2-dihydropyrrol-2-yl)butyl]carbamate
PubChem CID155596655
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Nametert-butyl N-[4-(5-methoxy-3-oxo-1,2-dihydropyrrol-2-yl)butyl]carbamate
SMILESCOC1=CC(=O)C(CCCCNC(=O)OC(C)(C)C)N1
InChIInChI=1S/C14H24N2O4/c1-14(2,3)20-13(18)15-8-6-5-7-10-11(17)9-12(16-10)19-4/h9-10,16H,5-8H2,1-4H3,(H,15,18)
InChIKeyGLTSTWUEZJDBHF-UHFFFAOYSA-N
XLogP1.71
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[4-(5-methoxy-3-oxo-1,2-dihydropyrrol-2-yl)butyl]carbamate?
The IUPAC name of tert-butyl N-[4-(5-methoxy-3-oxo-1,2-dihydropyrrol-2-yl)butyl]carbamate (CID 155596655) is tert-butyl N-[4-(5-methoxy-3-oxo-1,2-dihydropyrrol-2-yl)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(5-methoxy-3-oxo-1,2-dihydropyrrol-2-yl)butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(5-methoxy-3-oxo-1,2-dihydropyrrol-2-yl)butyl]carbamate is COC1=CC(=O)C(CCCCNC(=O)OC(C)(C)C)N1.
What is the InChIKey of tert-butyl N-[4-(5-methoxy-3-oxo-1,2-dihydropyrrol-2-yl)butyl]carbamate?
The InChIKey is GLTSTWUEZJDBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4/c1-14(2,3)20-13(18)15-8-6-5-7-10-11(17)9-12(16-10)19-4/h9-10,16H,5-8H2,1-4H3,(H,15,18).
What are the key properties of tert-butyl N-[4-(5-methoxy-3-oxo-1,2-dihydropyrrol-2-yl)butyl]carbamate?
tert-butyl N-[4-(5-methoxy-3-oxo-1,2-dihydropyrrol-2-yl)butyl]carbamate has a molecular weight of 284.36 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(5-methoxy-3-oxo-1,2-dihydropyrrol-2-yl)butyl]carbamate is sourced from PubChem (CID 155596655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).