ethyl 1-(4-chlorobenzoyl)pyrrolidine-2-carboxylate

C14H16ClNO3 — CID 55005628

IUPACethyl 1-(4-chlorobenzoyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H16ClNO3/c1-2-19-14(18)12-4-3-9-16(12)13(17)10-5-7-11(15)8-6-10/h5-8,12H,2-4,9H2,1H3
InChIKeyJSFFSEZTGFQFHU-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.51
Rot. Bonds3

About ethyl 1-(4-chlorobenzoyl)pyrrolidine-2-carboxylate

ethyl 1-(4-chlorobenzoyl)pyrrolidine-2-carboxylate (PubChem CID 55005628) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is ethyl 1-(4-chlorobenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-chlorobenzoyl)pyrrolidine-2-carboxylate
PubChem CID55005628
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Nameethyl 1-(4-chlorobenzoyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H16ClNO3/c1-2-19-14(18)12-4-3-9-16(12)13(17)10-5-7-11(15)8-6-10/h5-8,12H,2-4,9H2,1H3
InChIKeyJSFFSEZTGFQFHU-UHFFFAOYSA-N
XLogP2.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-chlorobenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-(4-chlorobenzoyl)pyrrolidine-2-carboxylate (CID 55005628) is ethyl 1-(4-chlorobenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(4-chlorobenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-(4-chlorobenzoyl)pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 1-(4-chlorobenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is JSFFSEZTGFQFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-2-19-14(18)12-4-3-9-16(12)13(17)10-5-7-11(15)8-6-10/h5-8,12H,2-4,9H2,1H3.
What are the key properties of ethyl 1-(4-chlorobenzoyl)pyrrolidine-2-carboxylate?
ethyl 1-(4-chlorobenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 281.74 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-chlorobenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 55005628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).