benzyl 1-acetyl-2-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate

C22H25NO4 — CID 46884616

IUPACbenzyl 1-acetyl-2-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
SMILESCOc1ccc(CC2(C(=O)OCc3ccccc3)CCCN2C(C)=O)cc1
InChIInChI=1S/C22H25NO4/c1-17(24)23-14-6-13-22(23,15-18-9-11-20(26-2)12-10-18)21(25)27-16-19-7-4-3-5-8-19/h3-5,7-12H,6,13-16H2,1-2H3
InChIKeyQWUPCCXKZNXDBJ-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.36
Rot. Bonds6

About benzyl 1-acetyl-2-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate

benzyl 1-acetyl-2-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate (PubChem CID 46884616) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is benzyl 1-acetyl-2-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-acetyl-2-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
PubChem CID46884616
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Namebenzyl 1-acetyl-2-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
SMILESCOc1ccc(CC2(C(=O)OCc3ccccc3)CCCN2C(C)=O)cc1
InChIInChI=1S/C22H25NO4/c1-17(24)23-14-6-13-22(23,15-18-9-11-20(26-2)12-10-18)21(25)27-16-19-7-4-3-5-8-19/h3-5,7-12H,6,13-16H2,1-2H3
InChIKeyQWUPCCXKZNXDBJ-UHFFFAOYSA-N
XLogP3.36
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-acetyl-2-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl 1-acetyl-2-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate (CID 46884616) is benzyl 1-acetyl-2-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl 1-acetyl-2-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl 1-acetyl-2-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate is COc1ccc(CC2(C(=O)OCc3ccccc3)CCCN2C(C)=O)cc1.
What is the InChIKey of benzyl 1-acetyl-2-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is QWUPCCXKZNXDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-17(24)23-14-6-13-22(23,15-18-9-11-20(26-2)12-10-18)21(25)27-16-19-7-4-3-5-8-19/h3-5,7-12H,6,13-16H2,1-2H3.
What are the key properties of benzyl 1-acetyl-2-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate?
benzyl 1-acetyl-2-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 367.45 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-acetyl-2-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 46884616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).