tert-butyl (3R)-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylate

C15H21Br2N3O3 — CID 58748174

IUPACtert-butyl (3R)-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](CNC(=O)c2cc(Br)c(Br)[nH]2)C1
InChIInChI=1S/C15H21Br2N3O3/c1-15(2,3)23-14(22)20-5-4-9(8-20)7-18-13(21)11-6-10(16)12(17)19-11/h6,9,19H,4-5,7-8H2,1-3H3,(H,18,21)/t9-/m1/s1
InChIKeyFCVYSNKBBLLJOY-SECBINFHSA-N
MW451.16 g/mol
LogP3.53
Rot. Bonds3

About tert-butyl (3R)-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 58748174) has the molecular formula C15H21Br2N3O3 and a molecular weight of 451.16 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID58748174
Molecular FormulaC15H21Br2N3O3
Molecular Weight451.16 g/mol
Exact Mass448.99
IUPAC Nametert-butyl (3R)-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](CNC(=O)c2cc(Br)c(Br)[nH]2)C1
InChIInChI=1S/C15H21Br2N3O3/c1-15(2,3)23-14(22)20-5-4-9(8-20)7-18-13(21)11-6-10(16)12(17)19-11/h6,9,19H,4-5,7-8H2,1-3H3,(H,18,21)/t9-/m1/s1
InChIKeyFCVYSNKBBLLJOY-SECBINFHSA-N
XLogP3.53
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.16
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3R)-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylate (CID 58748174) is tert-butyl (3R)-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](CNC(=O)c2cc(Br)c(Br)[nH]2)C1.
What is the InChIKey of tert-butyl (3R)-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is FCVYSNKBBLLJOY-SECBINFHSA-N. The full InChI is InChI=1S/C15H21Br2N3O3/c1-15(2,3)23-14(22)20-5-4-9(8-20)7-18-13(21)11-6-10(16)12(17)19-11/h6,9,19H,4-5,7-8H2,1-3H3,(H,18,21)/t9-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 451.16 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58748174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).