methyl 2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-4-methylpentanoate

C12H16Cl2N2O3 — CID 43409845

IUPACmethyl 2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)c1cc(Cl)c(Cl)[nH]1
InChIInChI=1S/C12H16Cl2N2O3/c1-6(2)4-9(12(18)19-3)16-11(17)8-5-7(13)10(14)15-8/h5-6,9,15H,4H2,1-3H3,(H,16,17)
InChIKeyCPCRWLSAGLQVLS-UHFFFAOYSA-N
MW307.18 g/mol
LogP2.64
Rot. Bonds5

About methyl 2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-4-methylpentanoate

methyl 2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-4-methylpentanoate (PubChem CID 43409845) has the molecular formula C12H16Cl2N2O3 and a molecular weight of 307.18 g/mol. Its IUPAC name is methyl 2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-4-methylpentanoate
PubChem CID43409845
Molecular FormulaC12H16Cl2N2O3
Molecular Weight307.18 g/mol
Exact Mass306.05
IUPAC Namemethyl 2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)c1cc(Cl)c(Cl)[nH]1
InChIInChI=1S/C12H16Cl2N2O3/c1-6(2)4-9(12(18)19-3)16-11(17)8-5-7(13)10(14)15-8/h5-6,9,15H,4H2,1-3H3,(H,16,17)
InChIKeyCPCRWLSAGLQVLS-UHFFFAOYSA-N
XLogP2.64
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-4-methylpentanoate (CID 43409845) is methyl 2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)c1cc(Cl)c(Cl)[nH]1.
What is the InChIKey of methyl 2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-4-methylpentanoate?
The InChIKey is CPCRWLSAGLQVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2O3/c1-6(2)4-9(12(18)19-3)16-11(17)8-5-7(13)10(14)15-8/h5-6,9,15H,4H2,1-3H3,(H,16,17).
What are the key properties of methyl 2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-4-methylpentanoate?
methyl 2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-4-methylpentanoate has a molecular weight of 307.18 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-4-methylpentanoate is sourced from PubChem (CID 43409845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).