ethyl 4-(cyclopentanecarbonyl)-1H-pyrrole-2-carboxylate

C13H17NO3 — CID 59576360

IUPACethyl 4-(cyclopentanecarbonyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(C(=O)C2CCCC2)c[nH]1
InChIInChI=1S/C13H17NO3/c1-2-17-13(16)11-7-10(8-14-11)12(15)9-5-3-4-6-9/h7-9,14H,2-6H2,1H3
InChIKeyPOZMBPBDUMBTLS-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.56
Rot. Bonds4

About ethyl 4-(cyclopentanecarbonyl)-1H-pyrrole-2-carboxylate

ethyl 4-(cyclopentanecarbonyl)-1H-pyrrole-2-carboxylate (PubChem CID 59576360) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is ethyl 4-(cyclopentanecarbonyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(cyclopentanecarbonyl)-1H-pyrrole-2-carboxylate
PubChem CID59576360
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nameethyl 4-(cyclopentanecarbonyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(C(=O)C2CCCC2)c[nH]1
InChIInChI=1S/C13H17NO3/c1-2-17-13(16)11-7-10(8-14-11)12(15)9-5-3-4-6-9/h7-9,14H,2-6H2,1H3
InChIKeyPOZMBPBDUMBTLS-UHFFFAOYSA-N
XLogP2.56
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(cyclopentanecarbonyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(cyclopentanecarbonyl)-1H-pyrrole-2-carboxylate (CID 59576360) is ethyl 4-(cyclopentanecarbonyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(cyclopentanecarbonyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(cyclopentanecarbonyl)-1H-pyrrole-2-carboxylate is CCOC(=O)c1cc(C(=O)C2CCCC2)c[nH]1.
What is the InChIKey of ethyl 4-(cyclopentanecarbonyl)-1H-pyrrole-2-carboxylate?
The InChIKey is POZMBPBDUMBTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-2-17-13(16)11-7-10(8-14-11)12(15)9-5-3-4-6-9/h7-9,14H,2-6H2,1H3.
What are the key properties of ethyl 4-(cyclopentanecarbonyl)-1H-pyrrole-2-carboxylate?
ethyl 4-(cyclopentanecarbonyl)-1H-pyrrole-2-carboxylate has a molecular weight of 235.28 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(cyclopentanecarbonyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 59576360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).