ethyl (3S)-1-(5-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate

C14H16ClNO3 — CID 94075793

IUPACethyl (3S)-1-(5-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CC(=O)N(c2cc(Cl)ccc2C)C1
InChIInChI=1S/C14H16ClNO3/c1-3-19-14(18)10-6-13(17)16(8-10)12-7-11(15)5-4-9(12)2/h4-5,7,10H,3,6,8H2,1-2H3/t10-/m0/s1
InChIKeyIDVNTOOFAWNAJE-JTQLQIEISA-N
MW281.74 g/mol
LogP2.56
Rot. Bonds3

About ethyl (3S)-1-(5-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate

ethyl (3S)-1-(5-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 94075793) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is ethyl (3S)-1-(5-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-(5-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID94075793
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Nameethyl (3S)-1-(5-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CC(=O)N(c2cc(Cl)ccc2C)C1
InChIInChI=1S/C14H16ClNO3/c1-3-19-14(18)10-6-13(17)16(8-10)12-7-11(15)5-4-9(12)2/h4-5,7,10H,3,6,8H2,1-2H3/t10-/m0/s1
InChIKeyIDVNTOOFAWNAJE-JTQLQIEISA-N
XLogP2.56
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 ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 50873791
ethyl 1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50874023
ethyl 1-(5-ethoxycarbonyl-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50874034
ethyl (3R)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075680
ethyl (3R)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075857
N-butan-2-yl-1-(5-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113187561
ethyl 1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 50874002
ethyl (3R)-1-(2-chloro-5-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94076078
ethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076249
1-(5-chloro-2-methylphenyl)-N-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113187635
ethyl 1-(4-ethoxycarbonyl-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50873676
methyl (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075686

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(5-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-(5-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 94075793) is ethyl (3S)-1-(5-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-(5-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-(5-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate is CCOC(=O)[C@H]1CC(=O)N(c2cc(Cl)ccc2C)C1.
What is the InChIKey of ethyl (3S)-1-(5-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is IDVNTOOFAWNAJE-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-3-19-14(18)10-6-13(17)16(8-10)12-7-11(15)5-4-9(12)2/h4-5,7,10H,3,6,8H2,1-2H3/t10-/m0/s1.
What are the key properties of ethyl (3S)-1-(5-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
ethyl (3S)-1-(5-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 281.74 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-(5-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 94075793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).