ethyl 1-(4-methylbenzoyl)-3-propylpyrrolidine-3-carboxylate

C18H25NO3 — CID 91294315

IUPACethyl 1-(4-methylbenzoyl)-3-propylpyrrolidine-3-carboxylate
SMILESCCCC1(C(=O)OCC)CCN(C(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C18H25NO3/c1-4-10-18(17(21)22-5-2)11-12-19(13-18)16(20)15-8-6-14(3)7-9-15/h6-9H,4-5,10-13H2,1-3H3
InChIKeyVFEOKHCGJUFSJU-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.19
Rot. Bonds5

About ethyl 1-(4-methylbenzoyl)-3-propylpyrrolidine-3-carboxylate

ethyl 1-(4-methylbenzoyl)-3-propylpyrrolidine-3-carboxylate (PubChem CID 91294315) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is ethyl 1-(4-methylbenzoyl)-3-propylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methylbenzoyl)-3-propylpyrrolidine-3-carboxylate
PubChem CID91294315
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Nameethyl 1-(4-methylbenzoyl)-3-propylpyrrolidine-3-carboxylate
SMILESCCCC1(C(=O)OCC)CCN(C(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C18H25NO3/c1-4-10-18(17(21)22-5-2)11-12-19(13-18)16(20)15-8-6-14(3)7-9-15/h6-9H,4-5,10-13H2,1-3H3
InChIKeyVFEOKHCGJUFSJU-UHFFFAOYSA-N
XLogP3.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methylbenzoyl)-3-propylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-(4-methylbenzoyl)-3-propylpyrrolidine-3-carboxylate (CID 91294315) is ethyl 1-(4-methylbenzoyl)-3-propylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-methylbenzoyl)-3-propylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-methylbenzoyl)-3-propylpyrrolidine-3-carboxylate is CCCC1(C(=O)OCC)CCN(C(=O)c2ccc(C)cc2)C1.
What is the InChIKey of ethyl 1-(4-methylbenzoyl)-3-propylpyrrolidine-3-carboxylate?
The InChIKey is VFEOKHCGJUFSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-4-10-18(17(21)22-5-2)11-12-19(13-18)16(20)15-8-6-14(3)7-9-15/h6-9H,4-5,10-13H2,1-3H3.
What are the key properties of ethyl 1-(4-methylbenzoyl)-3-propylpyrrolidine-3-carboxylate?
ethyl 1-(4-methylbenzoyl)-3-propylpyrrolidine-3-carboxylate has a molecular weight of 303.40 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methylbenzoyl)-3-propylpyrrolidine-3-carboxylate is sourced from PubChem (CID 91294315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).