methyl 1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidine-4-carboxylate

C12H14Cl2N2O3 — CID 43409470

IUPACmethyl 1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2cc(Cl)c(Cl)[nH]2)CC1
InChIInChI=1S/C12H14Cl2N2O3/c1-19-12(18)7-2-4-16(5-3-7)11(17)9-6-8(13)10(14)15-9/h6-7,15H,2-5H2,1H3
InChIKeyOTIPZPQFQOJLKL-UHFFFAOYSA-N
MW305.16 g/mol
LogP2.35
Rot. Bonds2

About methyl 1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidine-4-carboxylate

methyl 1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidine-4-carboxylate (PubChem CID 43409470) has the molecular formula C12H14Cl2N2O3 and a molecular weight of 305.16 g/mol. Its IUPAC name is methyl 1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidine-4-carboxylate
PubChem CID43409470
Molecular FormulaC12H14Cl2N2O3
Molecular Weight305.16 g/mol
Exact Mass304.04
IUPAC Namemethyl 1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2cc(Cl)c(Cl)[nH]2)CC1
InChIInChI=1S/C12H14Cl2N2O3/c1-19-12(18)7-2-4-16(5-3-7)11(17)9-6-8(13)10(14)15-9/h6-7,15H,2-5H2,1H3
InChIKeyOTIPZPQFQOJLKL-UHFFFAOYSA-N
XLogP2.35
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 177649116
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CID 177649380
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CID 39888495
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CID 52210864
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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidine-4-carboxylate (CID 43409470) is methyl 1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)c2cc(Cl)c(Cl)[nH]2)CC1.
What is the InChIKey of methyl 1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidine-4-carboxylate?
The InChIKey is OTIPZPQFQOJLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O3/c1-19-12(18)7-2-4-16(5-3-7)11(17)9-6-8(13)10(14)15-9/h6-7,15H,2-5H2,1H3.
What are the key properties of methyl 1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidine-4-carboxylate?
methyl 1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidine-4-carboxylate has a molecular weight of 305.16 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 43409470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).