methyl 2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-2-methylpentanoate

C12H17BrN2O3 — CID 43623906

IUPACmethyl 2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-2-methylpentanoate
SMILESCCCC(C)(NC(=O)c1cc(Br)c[nH]1)C(=O)OC
InChIInChI=1S/C12H17BrN2O3/c1-4-5-12(2,11(17)18-3)15-10(16)9-6-8(13)7-14-9/h6-7,14H,4-5H2,1-3H3,(H,15,16)
InChIKeyHEYISEMUUIQPGW-UHFFFAOYSA-N
MW317.18 g/mol
LogP2.24
Rot. Bonds5

About methyl 2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-2-methylpentanoate

methyl 2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-2-methylpentanoate (PubChem CID 43623906) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is methyl 2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-2-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-2-methylpentanoate
PubChem CID43623906
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC Namemethyl 2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-2-methylpentanoate
SMILESCCCC(C)(NC(=O)c1cc(Br)c[nH]1)C(=O)OC
InChIInChI=1S/C12H17BrN2O3/c1-4-5-12(2,11(17)18-3)15-10(16)9-6-8(13)7-14-9/h6-7,14H,4-5H2,1-3H3,(H,15,16)
InChIKeyHEYISEMUUIQPGW-UHFFFAOYSA-N
XLogP2.24
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze methyl 2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-2-methylpentanoate with MolForge

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Related Compounds

(4-Bromo-1H-pyrrol-2-yl)(piperidin-1-yl)methanone
CID 2766365
4-Bromo-1H-pyrrole-2-carboxamide
CID 15346823
4-bromo-N-methyl-1H-pyrrole-2-carboxamide
CID 2766364
Clathramide D
CID 10783555
(2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(4S)-3,4-dimethyl-1,5-dihydroimidazol-3-ium-4-yl]propanoate
CID 10760761
Ethyl 4-bromopyrrole-2-carboxylate
CID 5324607
Clathramide C
CID 10569362
(2R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(4S)-3,4-dimethyl-1,5-dihydroimidazol-3-ium-4-yl]propanoate
CID 10760763
Methyl 4-bromo-1H-pyrrole-2-carboxylate
CID 2763594
[Methyl-(1H-pyrrole-2-carbonyl)-amino]-acetic acid
CID 10583571
N-benzyl-4-bromo-N-propyl-1H-pyrrole-2-carboxamide
CID 31741324
N-benzyl-4-bromo-N-butyl-1H-pyrrole-2-carboxamide
CID 73212751

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-2-methylpentanoate?
The IUPAC name of methyl 2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-2-methylpentanoate (CID 43623906) is methyl 2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-2-methylpentanoate.
What is the SMILES notation for methyl 2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-2-methylpentanoate?
The canonical SMILES for methyl 2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-2-methylpentanoate is CCCC(C)(NC(=O)c1cc(Br)c[nH]1)C(=O)OC.
What is the InChIKey of methyl 2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-2-methylpentanoate?
The InChIKey is HEYISEMUUIQPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-4-5-12(2,11(17)18-3)15-10(16)9-6-8(13)7-14-9/h6-7,14H,4-5H2,1-3H3,(H,15,16).
What are the key properties of methyl 2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-2-methylpentanoate?
methyl 2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-2-methylpentanoate has a molecular weight of 317.18 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-2-methylpentanoate is sourced from PubChem (CID 43623906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).