propyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate

C16H21NO4 — CID 91715355

IUPACpropyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
SMILESCCCOC(=O)C1CCCN1C(=O)c1cccc(OC)c1
InChIInChI=1S/C16H21NO4/c1-3-10-21-16(19)14-8-5-9-17(14)15(18)12-6-4-7-13(11-12)20-2/h4,6-7,11,14H,3,5,8-10H2,1-2H3
InChIKeyLBEGTUJQJCRKPN-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.25
Rot. Bonds5

About propyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate

propyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate (PubChem CID 91715355) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is propyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namepropyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
PubChem CID91715355
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namepropyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
SMILESCCCOC(=O)C1CCCN1C(=O)c1cccc(OC)c1
InChIInChI=1S/C16H21NO4/c1-3-10-21-16(19)14-8-5-9-17(14)15(18)12-6-4-7-13(11-12)20-2/h4,6-7,11,14H,3,5,8-10H2,1-2H3
InChIKeyLBEGTUJQJCRKPN-UHFFFAOYSA-N
XLogP2.25
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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 propyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of propyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate (CID 91715355) is propyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for propyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for propyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate is CCCOC(=O)C1CCCN1C(=O)c1cccc(OC)c1.
What is the InChIKey of propyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is LBEGTUJQJCRKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-3-10-21-16(19)14-8-5-9-17(14)15(18)12-6-4-7-13(11-12)20-2/h4,6-7,11,14H,3,5,8-10H2,1-2H3.
What are the key properties of propyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate?
propyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91715355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).