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

C14H21BrN2O3 — CID 81003396

IUPACtert-butyl (2R)-2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]propanoate
SMILESCCn1cc(Br)cc1C(=O)N[C@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H21BrN2O3/c1-6-17-8-10(15)7-11(17)12(18)16-9(2)13(19)20-14(3,4)5/h7-9H,6H2,1-5H3,(H,16,18)/t9-/m1/s1
InChIKeyHWDSRFZWFZKUHT-SECBINFHSA-N
MW345.24 g/mol
LogP2.73
Rot. Bonds4

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

tert-butyl (2R)-2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]propanoate (PubChem CID 81003396) has the molecular formula C14H21BrN2O3 and a molecular weight of 345.24 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]propanoate
PubChem CID81003396
Molecular FormulaC14H21BrN2O3
Molecular Weight345.24 g/mol
Exact Mass344.07
IUPAC Nametert-butyl (2R)-2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]propanoate
SMILESCCn1cc(Br)cc1C(=O)N[C@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H21BrN2O3/c1-6-17-8-10(15)7-11(17)12(18)16-9(2)13(19)20-14(3,4)5/h7-9H,6H2,1-5H3,(H,16,18)/t9-/m1/s1
InChIKeyHWDSRFZWFZKUHT-SECBINFHSA-N
XLogP2.73
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]propanoate
CID 80999053
N-[(2S)-1-aminopropan-2-yl]-4-bromo-1-ethylpyrrole-2-carboxamide
CID 120508288
4-bromo-1-ethyl-N-(3-methylbutan-2-yl)pyrrole-2-carboxamide
CID 43641426
4-bromo-1-ethyl-N-(4,4,4-trifluorobutan-2-yl)pyrrole-2-carboxamide
CID 104854910
2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 43639540
4-bromo-1-ethyl-N-hexan-2-ylpyrrole-2-carboxamide
CID 62199870
4-bromo-1-ethyl-N-(1-hydroxy-4-methylpentan-2-yl)pyrrole-2-carboxamide
CID 61247043
N-(1-aminopentan-2-yl)-4-bromo-1-ethylpyrrole-2-carboxamide
CID 65191144
4-bromo-1-ethyl-N-methylpyrrole-2-carboxamide
CID 43640635
4-bromo-N-[1-(3-bromophenyl)ethyl]-1-ethylpyrrole-2-carboxamide
CID 63529315
4-bromo-N-(2,2-dimethylbutyl)-1-ethylpyrrole-2-carboxamide
CID 103461921
2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]pentanedioic acid
CID 60832158

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]propanoate?
The IUPAC name of tert-butyl (2R)-2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]propanoate (CID 81003396) is tert-butyl (2R)-2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]propanoate.
What is the SMILES notation for tert-butyl (2R)-2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]propanoate?
The canonical SMILES for tert-butyl (2R)-2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]propanoate is CCn1cc(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-ethylpyrrole-2-carbonyl)amino]propanoate?
The InChIKey is HWDSRFZWFZKUHT-SECBINFHSA-N. The full InChI is InChI=1S/C14H21BrN2O3/c1-6-17-8-10(15)7-11(17)12(18)16-9(2)13(19)20-14(3,4)5/h7-9H,6H2,1-5H3,(H,16,18)/t9-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]propanoate?
tert-butyl (2R)-2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]propanoate has a molecular weight of 345.24 g/mol, XLogP of 2.73, 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-ethylpyrrole-2-carbonyl)amino]propanoate is sourced from PubChem (CID 81003396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).