(2-chlorophenyl)methyl 1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate

C22H24ClNO3 — CID 3400881

IUPAC(2-chlorophenyl)methyl 1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCCCc1ccc(N2CC(C(=O)OCc3ccccc3Cl)CC2=O)cc1
InChIInChI=1S/C22H24ClNO3/c1-2-3-6-16-9-11-19(12-10-16)24-14-18(13-21(24)25)22(26)27-15-17-7-4-5-8-20(17)23/h4-5,7-12,18H,2-3,6,13-15H2,1H3
InChIKeyNKNIEMHAUCVHAF-UHFFFAOYSA-N
MW385.89 g/mol
LogP4.78
Rot. Bonds7

About (2-chlorophenyl)methyl 1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate

(2-chlorophenyl)methyl 1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 3400881) has the molecular formula C22H24ClNO3 and a molecular weight of 385.89 g/mol. Its IUPAC name is (2-chlorophenyl)methyl 1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl 1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID3400881
Molecular FormulaC22H24ClNO3
Molecular Weight385.89 g/mol
Exact Mass385.14
IUPAC Name(2-chlorophenyl)methyl 1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCCCc1ccc(N2CC(C(=O)OCc3ccccc3Cl)CC2=O)cc1
InChIInChI=1S/C22H24ClNO3/c1-2-3-6-16-9-11-19(12-10-16)24-14-18(13-21(24)25)22(26)27-15-17-7-4-5-8-20(17)23/h4-5,7-12,18H,2-3,6,13-15H2,1H3
InChIKeyNKNIEMHAUCVHAF-UHFFFAOYSA-N
XLogP4.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.89
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-chlorophenyl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 952072
(2-chlorophenyl)methyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 19615215
(2-chlorophenyl)methyl (3R)-1-(4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1218871
(3-bromophenyl)methyl 1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3404462
[2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7729115
1-(4-butylphenyl)-N-ethoxy-5-oxopyrrolidine-3-carboxamide
CID 46581289
(2,6-dichlorophenyl)methyl (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7466508
1-(4-butylphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 47160631
ethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076249
(4-methylphenyl)methyl (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7466348
1-(4-butylphenyl)-N-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 23905377
(2-methylphenyl)methyl 1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 46669757

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl 1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (2-chlorophenyl)methyl 1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 3400881) is (2-chlorophenyl)methyl 1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (2-chlorophenyl)methyl 1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (2-chlorophenyl)methyl 1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate is CCCCc1ccc(N2CC(C(=O)OCc3ccccc3Cl)CC2=O)cc1.
What is the InChIKey of (2-chlorophenyl)methyl 1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is NKNIEMHAUCVHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO3/c1-2-3-6-16-9-11-19(12-10-16)24-14-18(13-21(24)25)22(26)27-15-17-7-4-5-8-20(17)23/h4-5,7-12,18H,2-3,6,13-15H2,1H3.
What are the key properties of (2-chlorophenyl)methyl 1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate?
(2-chlorophenyl)methyl 1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 385.89 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl 1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 3400881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).