tert-butyl (2R)-2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]propanoate

C15H23BrN2O3 — CID 80999053

IUPACtert-butyl (2R)-2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]propanoate
SMILESCC(C)n1cc(Br)cc1C(=O)N[C@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H23BrN2O3/c1-9(2)18-8-11(16)7-12(18)13(19)17-10(3)14(20)21-15(4,5)6/h7-10H,1-6H3,(H,17,19)/t10-/m1/s1
InChIKeyJAUPFKLRXWMQOS-SNVBAGLBSA-N
MW359.26 g/mol
LogP3.29
Rot. Bonds4

About tert-butyl (2R)-2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]propanoate

tert-butyl (2R)-2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]propanoate (PubChem CID 80999053) has the molecular formula C15H23BrN2O3 and a molecular weight of 359.26 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]propanoate
PubChem CID80999053
Molecular FormulaC15H23BrN2O3
Molecular Weight359.26 g/mol
Exact Mass358.09
IUPAC Nametert-butyl (2R)-2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]propanoate
SMILESCC(C)n1cc(Br)cc1C(=O)N[C@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H23BrN2O3/c1-9(2)18-8-11(16)7-12(18)13(19)17-10(3)14(20)21-15(4,5)6/h7-10H,1-6H3,(H,17,19)/t10-/m1/s1
InChIKeyJAUPFKLRXWMQOS-SNVBAGLBSA-N
XLogP3.29
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]propanoate?
The IUPAC name of tert-butyl (2R)-2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]propanoate (CID 80999053) is tert-butyl (2R)-2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]propanoate.
What is the SMILES notation for tert-butyl (2R)-2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]propanoate?
The canonical SMILES for tert-butyl (2R)-2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]propanoate is CC(C)n1cc(Br)cc1C(=O)N[C@H](C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]propanoate?
The InChIKey is JAUPFKLRXWMQOS-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H23BrN2O3/c1-9(2)18-8-11(16)7-12(18)13(19)17-10(3)14(20)21-15(4,5)6/h7-10H,1-6H3,(H,17,19)/t10-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]propanoate?
tert-butyl (2R)-2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]propanoate has a molecular weight of 359.26 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]propanoate is sourced from PubChem (CID 80999053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).