(3-chlorophenyl)methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate

C21H22ClNO3 — CID 46884836

IUPAC(3-chlorophenyl)methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
SMILESCC(=O)N1CCCC1(Cc1ccccc1)C(=O)OCc1cccc(Cl)c1
InChIInChI=1S/C21H22ClNO3/c1-16(24)23-12-6-11-21(23,14-17-7-3-2-4-8-17)20(25)26-15-18-9-5-10-19(22)13-18/h2-5,7-10,13H,6,11-12,14-15H2,1H3
InChIKeyWYXQXKWJNPAUPH-UHFFFAOYSA-N
MW371.86 g/mol
LogP4.01
Rot. Bonds5

About (3-chlorophenyl)methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate

(3-chlorophenyl)methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate (PubChem CID 46884836) has the molecular formula C21H22ClNO3 and a molecular weight of 371.86 g/mol. Its IUPAC name is (3-chlorophenyl)methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
PubChem CID46884836
Molecular FormulaC21H22ClNO3
Molecular Weight371.86 g/mol
Exact Mass371.13
IUPAC Name(3-chlorophenyl)methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
SMILESCC(=O)N1CCCC1(Cc1ccccc1)C(=O)OCc1cccc(Cl)c1
InChIInChI=1S/C21H22ClNO3/c1-16(24)23-12-6-11-21(23,14-17-7-3-2-4-8-17)20(25)26-15-18-9-5-10-19(22)13-18/h2-5,7-10,13H,6,11-12,14-15H2,1H3
InChIKeyWYXQXKWJNPAUPH-UHFFFAOYSA-N
XLogP4.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.86
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate?
The IUPAC name of (3-chlorophenyl)methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate (CID 46884836) is (3-chlorophenyl)methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate.
What is the SMILES notation for (3-chlorophenyl)methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate?
The canonical SMILES for (3-chlorophenyl)methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate is CC(=O)N1CCCC1(Cc1ccccc1)C(=O)OCc1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl)methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate?
The InChIKey is WYXQXKWJNPAUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO3/c1-16(24)23-12-6-11-21(23,14-17-7-3-2-4-8-17)20(25)26-15-18-9-5-10-19(22)13-18/h2-5,7-10,13H,6,11-12,14-15H2,1H3.
What are the key properties of (3-chlorophenyl)methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate?
(3-chlorophenyl)methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate has a molecular weight of 371.86 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate is sourced from PubChem (CID 46884836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).