(4-ethylphenyl) (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate

C19H18ClNO3 — CID 9057558

IUPAC(4-ethylphenyl) (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1ccc(OC(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C19H18ClNO3/c1-2-13-3-9-17(10-4-13)24-19(23)14-11-18(22)21(12-14)16-7-5-15(20)6-8-16/h3-10,14H,2,11-12H2,1H3/t14-/m0/s1
InChIKeyLREUOQQQPREHKS-AWEZNQCLSA-N
MW343.81 g/mol
LogP3.86
Rot. Bonds4

About (4-ethylphenyl) (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate

(4-ethylphenyl) (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 9057558) has the molecular formula C19H18ClNO3 and a molecular weight of 343.81 g/mol. Its IUPAC name is (4-ethylphenyl) (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(4-ethylphenyl) (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID9057558
Molecular FormulaC19H18ClNO3
Molecular Weight343.81 g/mol
Exact Mass343.10
IUPAC Name(4-ethylphenyl) (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1ccc(OC(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C19H18ClNO3/c1-2-13-3-9-17(10-4-13)24-19(23)14-11-18(22)21(12-14)16-7-5-15(20)6-8-16/h3-10,14H,2,11-12H2,1H3/t14-/m0/s1
InChIKeyLREUOQQQPREHKS-AWEZNQCLSA-N
XLogP3.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-ethylphenyl) (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1218876
(4-methoxyphenyl) (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 7220496
[4-(2-oxopyrrolidin-1-yl)phenyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 46611881
(4-ethylphenyl) (3R)-1-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057637
(4-methoxyphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057140
methyl (3R)-1-[4-[(4-chlorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 1272534
methyl 1-[4-[(4-chlorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 5165669
methyl (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 758329
(2-methoxyphenyl) (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7220494
(2,5-dimethylphenyl) (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057285
(4-benzylphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057134
(3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 6922046

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl) (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (4-ethylphenyl) (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate (CID 9057558) is (4-ethylphenyl) (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (4-ethylphenyl) (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (4-ethylphenyl) (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate is CCc1ccc(OC(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of (4-ethylphenyl) (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is LREUOQQQPREHKS-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H18ClNO3/c1-2-13-3-9-17(10-4-13)24-19(23)14-11-18(22)21(12-14)16-7-5-15(20)6-8-16/h3-10,14H,2,11-12H2,1H3/t14-/m0/s1.
What are the key properties of (4-ethylphenyl) (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
(4-ethylphenyl) (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 343.81 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl) (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9057558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).