ethyl 1-(3-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylate

C16H21NO4 — CID 46943622

IUPACethyl 1-(3-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylate
SMILESCCOC(=O)C1(C)CCCN1C(=O)c1cccc(OC)c1
InChIInChI=1S/C16H21NO4/c1-4-21-15(19)16(2)9-6-10-17(16)14(18)12-7-5-8-13(11-12)20-3/h5,7-8,11H,4,6,9-10H2,1-3H3
InChIKeyGRCUICXDWIBUFB-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.25
Rot. Bonds4

About ethyl 1-(3-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylate

ethyl 1-(3-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylate (PubChem CID 46943622) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is ethyl 1-(3-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylate
PubChem CID46943622
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nameethyl 1-(3-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylate
SMILESCCOC(=O)C1(C)CCCN1C(=O)c1cccc(OC)c1
InChIInChI=1S/C16H21NO4/c1-4-21-15(19)16(2)9-6-10-17(16)14(18)12-7-5-8-13(11-12)20-3/h5,7-8,11H,4,6,9-10H2,1-3H3
InChIKeyGRCUICXDWIBUFB-UHFFFAOYSA-N
XLogP2.25
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-(3-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylate (CID 46943622) is ethyl 1-(3-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(3-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-(3-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylate is CCOC(=O)C1(C)CCCN1C(=O)c1cccc(OC)c1.
What is the InChIKey of ethyl 1-(3-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylate?
The InChIKey is GRCUICXDWIBUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-4-21-15(19)16(2)9-6-10-17(16)14(18)12-7-5-8-13(11-12)20-3/h5,7-8,11H,4,6,9-10H2,1-3H3.
What are the key properties of ethyl 1-(3-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylate?
ethyl 1-(3-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 46943622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).