methyl (2S,4R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(1,3-thiazole-5-carbonylamino)pyrrolidine-2-carboxylate

C20H25N3O4S — CID 118758897

IUPACmethyl (2S,4R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(1,3-thiazole-5-carbonylamino)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2cncs2)CN1Cc1ccc(OC)c(C)c1C
InChIInChI=1S/C20H25N3O4S/c1-12-13(2)17(26-3)6-5-14(12)9-23-10-15(7-16(23)20(25)27-4)22-19(24)18-8-21-11-28-18/h5-6,8,11,15-16H,7,9-10H2,1-4H3,(H,22,24)/t15-,16+/m1/s1
InChIKeyDSNFAXGXNWTKTC-CVEARBPZSA-N
MW403.50 g/mol
LogP2.31
Rot. Bonds6

About methyl (2S,4R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(1,3-thiazole-5-carbonylamino)pyrrolidine-2-carboxylate

methyl (2S,4R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(1,3-thiazole-5-carbonylamino)pyrrolidine-2-carboxylate (PubChem CID 118758897) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is methyl (2S,4R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(1,3-thiazole-5-carbonylamino)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(1,3-thiazole-5-carbonylamino)pyrrolidine-2-carboxylate
PubChem CID118758897
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Namemethyl (2S,4R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(1,3-thiazole-5-carbonylamino)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2cncs2)CN1Cc1ccc(OC)c(C)c1C
InChIInChI=1S/C20H25N3O4S/c1-12-13(2)17(26-3)6-5-14(12)9-23-10-15(7-16(23)20(25)27-4)22-19(24)18-8-21-11-28-18/h5-6,8,11,15-16H,7,9-10H2,1-4H3,(H,22,24)/t15-,16+/m1/s1
InChIKeyDSNFAXGXNWTKTC-CVEARBPZSA-N
XLogP2.31
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2S,4R)-1-[(2-chlorophenyl)methyl]-4-(1,3-thiazole-5-carbonylamino)pyrrolidine-2-carboxylate
CID 118758398
methyl (2S,4R)-1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-[(4-methylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 45489266
methyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidine-2-carboxylate
CID 45240232
methyl (2S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(2-methylpropanoylamino)pyrrolidine-2-carboxylate
CID 42275491
methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylate
CID 45198298
methyl (2S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 26347300
methyl (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate
CID 118756503
methyl (2S,4R)-4-[(4-fluorobenzoyl)amino]-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-2-carboxylate
CID 118754735
methyl (2S,4S)-1-[(2,4-dimethylphenyl)methyl]-4-(pyridine-2-carbonylamino)pyrrolidine-2-carboxylate
CID 26356840
N-[[3-[(3-methoxy-4-methylbenzoyl)amino]cyclobutyl]methyl]-1,3-thiazole-5-carboxamide
CID 166360191
ethyl 1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidine-2-carboxylate
CID 2838370
methyl (2S,4S)-1-[(E)-2-methylbut-2-enyl]-4-[(3-methylthiophene-2-carbonyl)amino]pyrrolidine-2-carboxylate
CID 126462195

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(1,3-thiazole-5-carbonylamino)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(1,3-thiazole-5-carbonylamino)pyrrolidine-2-carboxylate (CID 118758897) is methyl (2S,4R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(1,3-thiazole-5-carbonylamino)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(1,3-thiazole-5-carbonylamino)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(1,3-thiazole-5-carbonylamino)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](NC(=O)c2cncs2)CN1Cc1ccc(OC)c(C)c1C.
What is the InChIKey of methyl (2S,4R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(1,3-thiazole-5-carbonylamino)pyrrolidine-2-carboxylate?
The InChIKey is DSNFAXGXNWTKTC-CVEARBPZSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-12-13(2)17(26-3)6-5-14(12)9-23-10-15(7-16(23)20(25)27-4)22-19(24)18-8-21-11-28-18/h5-6,8,11,15-16H,7,9-10H2,1-4H3,(H,22,24)/t15-,16+/m1/s1.
What are the key properties of methyl (2S,4R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(1,3-thiazole-5-carbonylamino)pyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(1,3-thiazole-5-carbonylamino)pyrrolidine-2-carboxylate has a molecular weight of 403.50 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(1,3-thiazole-5-carbonylamino)pyrrolidine-2-carboxylate is sourced from PubChem (CID 118758897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).