benzyl 1-acetyl-2-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate

C22H22N2O3 — CID 46884672

IUPACbenzyl 1-acetyl-2-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate
SMILESCC(=O)N1CCCC1(Cc1cccc(C#N)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H22N2O3/c1-17(25)24-12-6-11-22(24,14-19-9-5-10-20(13-19)15-23)21(26)27-16-18-7-3-2-4-8-18/h2-5,7-10,13H,6,11-12,14,16H2,1H3
InChIKeyLFTTZRMZCVPKGF-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.23
Rot. Bonds5

About benzyl 1-acetyl-2-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate

benzyl 1-acetyl-2-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate (PubChem CID 46884672) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is benzyl 1-acetyl-2-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-acetyl-2-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate
PubChem CID46884672
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Namebenzyl 1-acetyl-2-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate
SMILESCC(=O)N1CCCC1(Cc1cccc(C#N)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H22N2O3/c1-17(25)24-12-6-11-22(24,14-19-9-5-10-20(13-19)15-23)21(26)27-16-18-7-3-2-4-8-18/h2-5,7-10,13H,6,11-12,14,16H2,1H3
InChIKeyLFTTZRMZCVPKGF-UHFFFAOYSA-N
XLogP3.23
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(Phenylmethoxy)carbonyl]-L-phenylalanyl-L-proline methyl ester
CID 11090880
(S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid (R)-1,3-diphenyl-propyl ester
CID 9824296
(+)-Benzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46866293
Benzyl 3-benzyl-5-oxo-1,2,6,7,8,8a-hexahydroindolizine-3-carboxylate
CID 70692143
2-Fluorobenzyl (2-oxo-4-phenyl-1-pyrrolidinyl)acetate
CID 2943317
(S)-2-Acetylamino-3-phenyl-propionic acid 3,5-dimethyl-benzyl ester
CID 10404051
Benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate
CID 46884563
Benzyl 1-acetyl-2-(4-methylbenzyl)pyrrolidine-2-carboxylate
CID 46884615
Benzyl 1-acetyl-2-(4-(trifluoromethyl)benzyl)pyrrolidine-2-carboxylate
CID 46884617
Benzyl 1-acetyl-2-(4-fluorobenzyl)pyrrolidine-2-carboxylate
CID 46884646
Benzyl 1-acetyl-2-(4-chlorobenzyl)pyrrolidine-2-carboxylate
CID 46884647
Benzyl 1-acetyl-2-(4-cyanobenzyl)pyrrolidine-2-carboxylate
CID 46884671

Frequently Asked Questions

What is the IUPAC name of benzyl 1-acetyl-2-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl 1-acetyl-2-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate (CID 46884672) is benzyl 1-acetyl-2-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl 1-acetyl-2-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl 1-acetyl-2-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate is CC(=O)N1CCCC1(Cc1cccc(C#N)c1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 1-acetyl-2-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is LFTTZRMZCVPKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-17(25)24-12-6-11-22(24,14-19-9-5-10-20(13-19)15-23)21(26)27-16-18-7-3-2-4-8-18/h2-5,7-10,13H,6,11-12,14,16H2,1H3.
What are the key properties of benzyl 1-acetyl-2-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate?
benzyl 1-acetyl-2-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-acetyl-2-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 46884672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).