ethyl N-[2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]ethyl]carbamate

C13H20BrN3O3 — CID 71994852

IUPACethyl N-[2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]ethyl]carbamate
SMILESCCOC(=O)NCCNC(=O)c1cc(Br)cn1C(C)C
InChIInChI=1S/C13H20BrN3O3/c1-4-20-13(19)16-6-5-15-12(18)11-7-10(14)8-17(11)9(2)3/h7-9H,4-6H2,1-3H3,(H,15,18)(H,16,19)
InChIKeyBVVYOZIJSPCDKE-UHFFFAOYSA-N
MW346.23 g/mol
LogP2.31
Rot. Bonds6

About ethyl N-[2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]ethyl]carbamate

ethyl N-[2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]ethyl]carbamate (PubChem CID 71994852) has the molecular formula C13H20BrN3O3 and a molecular weight of 346.23 g/mol. Its IUPAC name is ethyl N-[2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]ethyl]carbamate
PubChem CID71994852
Molecular FormulaC13H20BrN3O3
Molecular Weight346.23 g/mol
Exact Mass345.07
IUPAC Nameethyl N-[2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]ethyl]carbamate
SMILESCCOC(=O)NCCNC(=O)c1cc(Br)cn1C(C)C
InChIInChI=1S/C13H20BrN3O3/c1-4-20-13(19)16-6-5-15-12(18)11-7-10(14)8-17(11)9(2)3/h7-9H,4-6H2,1-3H3,(H,15,18)(H,16,19)
InChIKeyBVVYOZIJSPCDKE-UHFFFAOYSA-N
XLogP2.31
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 52.31
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 ethyl N-[2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]ethyl]carbamate?
The IUPAC name of ethyl N-[2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]ethyl]carbamate (CID 71994852) is ethyl N-[2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]ethyl]carbamate.
What is the SMILES notation for ethyl N-[2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]ethyl]carbamate?
The canonical SMILES for ethyl N-[2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]ethyl]carbamate is CCOC(=O)NCCNC(=O)c1cc(Br)cn1C(C)C.
What is the InChIKey of ethyl N-[2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]ethyl]carbamate?
The InChIKey is BVVYOZIJSPCDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O3/c1-4-20-13(19)16-6-5-15-12(18)11-7-10(14)8-17(11)9(2)3/h7-9H,4-6H2,1-3H3,(H,15,18)(H,16,19).
What are the key properties of ethyl N-[2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]ethyl]carbamate?
ethyl N-[2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]ethyl]carbamate has a molecular weight of 346.23 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]ethyl]carbamate is sourced from PubChem (CID 71994852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).