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

C13H16Cl2N2O3 — CID 43409434

IUPACethyl 1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc(Cl)c(Cl)[nH]2)CC1
InChIInChI=1S/C13H16Cl2N2O3/c1-2-20-13(19)8-3-5-17(6-4-8)12(18)10-7-9(14)11(15)16-10/h7-8,16H,2-6H2,1H3
InChIKeyWWEDIKIIIWNYBX-UHFFFAOYSA-N
MW319.19 g/mol
LogP2.74
Rot. Bonds3

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

ethyl 1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidine-4-carboxylate (PubChem CID 43409434) has the molecular formula C13H16Cl2N2O3 and a molecular weight of 319.19 g/mol. Its IUPAC name is ethyl 1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidine-4-carboxylate
PubChem CID43409434
Molecular FormulaC13H16Cl2N2O3
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Nameethyl 1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc(Cl)c(Cl)[nH]2)CC1
InChIInChI=1S/C13H16Cl2N2O3/c1-2-20-13(19)8-3-5-17(6-4-8)12(18)10-7-9(14)11(15)16-10/h7-8,16H,2-6H2,1H3
InChIKeyWWEDIKIIIWNYBX-UHFFFAOYSA-N
XLogP2.74
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 47387088
CID 47387088
CID 53554668
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CID 71879931
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CID 162479356
CID 162479356
CID 177649116
CID 177649116
CID 177649380
CID 177649380
CID 52210864
CID 52210864
CID 52210965
CID 52210965
CID 53509706
CID 53509706
CID 78871334
CID 78871334
CID 136562203
CID 136562203
CID 89699010
CID 89699010

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidine-4-carboxylate (CID 43409434) is ethyl 1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cc(Cl)c(Cl)[nH]2)CC1.
What is the InChIKey of ethyl 1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidine-4-carboxylate?
The InChIKey is WWEDIKIIIWNYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3/c1-2-20-13(19)8-3-5-17(6-4-8)12(18)10-7-9(14)11(15)16-10/h7-8,16H,2-6H2,1H3.
What are the key properties of ethyl 1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidine-4-carboxylate?
ethyl 1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidine-4-carboxylate has a molecular weight of 319.19 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 43409434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).