(5-methyl-2-propan-2-ylphenyl) (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C22H24ClNO4 — CID 9056908

IUPAC(5-methyl-2-propan-2-ylphenyl) (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(Cl)cc1N1C[C@@H](C(=O)Oc2cc(C)ccc2C(C)C)CC1=O
InChIInChI=1S/C22H24ClNO4/c1-13(2)17-7-5-14(3)9-20(17)28-22(26)15-10-21(25)24(12-15)18-11-16(23)6-8-19(18)27-4/h5-9,11,13,15H,10,12H2,1-4H3/t15-/m0/s1
InChIKeySANWRTLRFFPYKT-HNNXBMFYSA-N
MW401.89 g/mol
LogP4.74
Rot. Bonds5

About (5-methyl-2-propan-2-ylphenyl) (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

(5-methyl-2-propan-2-ylphenyl) (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 9056908) has the molecular formula C22H24ClNO4 and a molecular weight of 401.89 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylphenyl) (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylphenyl) (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID9056908
Molecular FormulaC22H24ClNO4
Molecular Weight401.89 g/mol
Exact Mass401.14
IUPAC Name(5-methyl-2-propan-2-ylphenyl) (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(Cl)cc1N1C[C@@H](C(=O)Oc2cc(C)ccc2C(C)C)CC1=O
InChIInChI=1S/C22H24ClNO4/c1-13(2)17-7-5-14(3)9-20(17)28-22(26)15-10-21(25)24(12-15)18-11-16(23)6-8-19(18)27-4/h5-9,11,13,15H,10,12H2,1-4H3/t15-/m0/s1
InChIKeySANWRTLRFFPYKT-HNNXBMFYSA-N
XLogP4.74
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-methyl-2-propan-2-ylphenyl) (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056952
(5-methyl-2-propan-2-ylphenyl) (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056823
[2-[(2S)-butan-2-yl]phenyl] (3R)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056922
(4-cyano-2-methoxyphenyl) 1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55330205
(4-methoxyphenyl) 1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 42999797
(5-methyl-2-propan-2-ylphenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057343
(5-methyl-2-propan-2-ylphenyl) (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057344
(2-methoxyphenyl) (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056972
methyl 1-(4-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693419
(3,4-dimethylphenyl) (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9097264
(5-fluoro-2-nitrophenyl) 1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55333729
1-(2-methoxy-5-methylphenyl)-5-oxo-N,N-di(propan-2-yl)pyrrolidine-3-carboxamide
CID 56530400

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylphenyl) (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (5-methyl-2-propan-2-ylphenyl) (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 9056908) is (5-methyl-2-propan-2-ylphenyl) (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (5-methyl-2-propan-2-ylphenyl) (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (5-methyl-2-propan-2-ylphenyl) (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is COc1ccc(Cl)cc1N1C[C@@H](C(=O)Oc2cc(C)ccc2C(C)C)CC1=O.
What is the InChIKey of (5-methyl-2-propan-2-ylphenyl) (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is SANWRTLRFFPYKT-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24ClNO4/c1-13(2)17-7-5-14(3)9-20(17)28-22(26)15-10-21(25)24(12-15)18-11-16(23)6-8-19(18)27-4/h5-9,11,13,15H,10,12H2,1-4H3/t15-/m0/s1.
What are the key properties of (5-methyl-2-propan-2-ylphenyl) (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
(5-methyl-2-propan-2-ylphenyl) (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 401.89 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylphenyl) (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9056908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).