ethyl 1-[5-oxo-1-(1-phenylethyl)-2H-pyrrol-3-yl]cyclobutane-1-carboxylate

C19H23NO3 — CID 21260994

IUPACethyl 1-[5-oxo-1-(1-phenylethyl)-2H-pyrrol-3-yl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(C2=CC(=O)N(C(C)c3ccccc3)C2)CCC1
InChIInChI=1S/C19H23NO3/c1-3-23-18(22)19(10-7-11-19)16-12-17(21)20(13-16)14(2)15-8-5-4-6-9-15/h4-6,8-9,12,14H,3,7,10-11,13H2,1-2H3
InChIKeyKSZKVCWIUNJWCA-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.25
Rot. Bonds5

About ethyl 1-[5-oxo-1-(1-phenylethyl)-2H-pyrrol-3-yl]cyclobutane-1-carboxylate

ethyl 1-[5-oxo-1-(1-phenylethyl)-2H-pyrrol-3-yl]cyclobutane-1-carboxylate (PubChem CID 21260994) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is ethyl 1-[5-oxo-1-(1-phenylethyl)-2H-pyrrol-3-yl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-oxo-1-(1-phenylethyl)-2H-pyrrol-3-yl]cyclobutane-1-carboxylate
PubChem CID21260994
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Nameethyl 1-[5-oxo-1-(1-phenylethyl)-2H-pyrrol-3-yl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(C2=CC(=O)N(C(C)c3ccccc3)C2)CCC1
InChIInChI=1S/C19H23NO3/c1-3-23-18(22)19(10-7-11-19)16-12-17(21)20(13-16)14(2)15-8-5-4-6-9-15/h4-6,8-9,12,14H,3,7,10-11,13H2,1-2H3
InChIKeyKSZKVCWIUNJWCA-UHFFFAOYSA-N
XLogP3.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-oxo-1-(1-phenylethyl)-2H-pyrrol-3-yl]cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-[5-oxo-1-(1-phenylethyl)-2H-pyrrol-3-yl]cyclobutane-1-carboxylate (CID 21260994) is ethyl 1-[5-oxo-1-(1-phenylethyl)-2H-pyrrol-3-yl]cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-[5-oxo-1-(1-phenylethyl)-2H-pyrrol-3-yl]cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-[5-oxo-1-(1-phenylethyl)-2H-pyrrol-3-yl]cyclobutane-1-carboxylate is CCOC(=O)C1(C2=CC(=O)N(C(C)c3ccccc3)C2)CCC1.
What is the InChIKey of ethyl 1-[5-oxo-1-(1-phenylethyl)-2H-pyrrol-3-yl]cyclobutane-1-carboxylate?
The InChIKey is KSZKVCWIUNJWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-3-23-18(22)19(10-7-11-19)16-12-17(21)20(13-16)14(2)15-8-5-4-6-9-15/h4-6,8-9,12,14H,3,7,10-11,13H2,1-2H3.
What are the key properties of ethyl 1-[5-oxo-1-(1-phenylethyl)-2H-pyrrol-3-yl]cyclobutane-1-carboxylate?
ethyl 1-[5-oxo-1-(1-phenylethyl)-2H-pyrrol-3-yl]cyclobutane-1-carboxylate has a molecular weight of 313.40 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-oxo-1-(1-phenylethyl)-2H-pyrrol-3-yl]cyclobutane-1-carboxylate is sourced from PubChem (CID 21260994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).