methyl 1-[1-(3-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate

C14H16ClNO3 — CID 168692613

IUPACmethyl 1-[1-(3-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(C(C)c2cccc(Cl)c2)C1
InChIInChI=1S/C14H16ClNO3/c1-9(10-4-3-5-12(15)6-10)16-8-11(7-13(16)17)14(18)19-2/h3-6,9,11H,7-8H2,1-2H3
InChIKeyXPCFHZQNNHAEBA-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.42
Rot. Bonds3

About methyl 1-[1-(3-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate

methyl 1-[1-(3-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 168692613) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is methyl 1-[1-(3-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-(3-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID168692613
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Namemethyl 1-[1-(3-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(C(C)c2cccc(Cl)c2)C1
InChIInChI=1S/C14H16ClNO3/c1-9(10-4-3-5-12(15)6-10)16-8-11(7-13(16)17)14(18)19-2/h3-6,9,11H,7-8H2,1-2H3
InChIKeyXPCFHZQNNHAEBA-UHFFFAOYSA-N
XLogP2.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-[1-(3-bromophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168692611
4-(chloromethyl)-1-[1-(3-chlorophenyl)ethyl]pyrrolidin-2-one
CID 168506584
(2R)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-2-phenylacetic acid
CID 168692814
methyl (3S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 91664291
1-[1-(3-chlorophenyl)ethyl]-5-oxopyrrolidine-3-sulfonamide
CID 168716499
methyl 5-oxo-1-[1-(4-propoxyphenyl)ethyl]pyrrolidine-3-carboxylate
CID 168692656
3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-3-phenylpropanoic acid
CID 168692745
(3,5-dimethylphenyl) (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 9057026
N-(4-chlorophenyl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 2964380
(4-methoxycarbonylphenyl) (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 8572101
1-[(3-chlorophenyl)methyl]-3-[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]urea
CID 108875971
[2-(2-chloroanilino)-2-oxoethyl] (3S)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 124580915

Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-(3-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[1-(3-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate (CID 168692613) is methyl 1-[1-(3-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[1-(3-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[1-(3-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(C(C)c2cccc(Cl)c2)C1.
What is the InChIKey of methyl 1-[1-(3-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is XPCFHZQNNHAEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-9(10-4-3-5-12(15)6-10)16-8-11(7-13(16)17)14(18)19-2/h3-6,9,11H,7-8H2,1-2H3.
What are the key properties of methyl 1-[1-(3-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate?
methyl 1-[1-(3-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 281.74 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-(3-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168692613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).