methyl (2S)-1-[[4-[2-(5-methylsulfonyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-2-carboxylate

C25H28N2O6S — CID 69199437

IUPACmethyl (2S)-1-[[4-[2-(5-methylsulfonyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1Cc1ccc(OCCc2nc(-c3ccccc3)oc2S(C)(=O)=O)cc1
InChIInChI=1S/C25H28N2O6S/c1-31-24(28)22-9-6-15-27(22)17-18-10-12-20(13-11-18)32-16-14-21-25(34(2,29)30)33-23(26-21)19-7-4-3-5-8-19/h3-5,7-8,10-13,22H,6,9,14-17H2,1-2H3/t22-/m0/s1
InChIKeyXYPNTKBANZYILW-QFIPXVFZSA-N
MW484.57 g/mol
LogP3.50
Rot. Bonds9

About methyl (2S)-1-[[4-[2-(5-methylsulfonyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[[4-[2-(5-methylsulfonyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-2-carboxylate (PubChem CID 69199437) has the molecular formula C25H28N2O6S and a molecular weight of 484.57 g/mol. Its IUPAC name is methyl (2S)-1-[[4-[2-(5-methylsulfonyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[[4-[2-(5-methylsulfonyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-2-carboxylate
PubChem CID69199437
Molecular FormulaC25H28N2O6S
Molecular Weight484.57 g/mol
Exact Mass484.17
IUPAC Namemethyl (2S)-1-[[4-[2-(5-methylsulfonyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1Cc1ccc(OCCc2nc(-c3ccccc3)oc2S(C)(=O)=O)cc1
InChIInChI=1S/C25H28N2O6S/c1-31-24(28)22-9-6-15-27(22)17-18-10-12-20(13-11-18)32-16-14-21-25(34(2,29)30)33-23(26-21)19-7-4-3-5-8-19/h3-5,7-8,10-13,22H,6,9,14-17H2,1-2H3/t22-/m0/s1
InChIKeyXYPNTKBANZYILW-QFIPXVFZSA-N
XLogP3.50
TPSA98.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-1-[[4-[2-(5-methylsulfonyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

(2R)-1-[[4-[2-(2-phenyl-5-propan-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 69171238
methyl 1-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-2-carboxylate
CID 69172754
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
methyl 1-[[4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]pyrrolidine-2-carboxylate
CID 69171870
methyl 1-[[2-methyl-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrrolidine-2-carboxylate
CID 69171107
4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]morpholine-3-carboxylic acid
CID 25070592
methyl (2R)-1-[[4-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrrolidine-2-carboxylate
CID 69170817
methyl 1-benzylpiperidine-2-carboxylate
CID 10443988
(4R)-3-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid
CID 69172957
methyl 1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 113219904
(4-methoxyphenyl)methyl (2R)-1-benzylpyrrolidine-2-carboxylate
CID 97063553
1-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 69172262

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[[4-[2-(5-methylsulfonyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[[4-[2-(5-methylsulfonyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-2-carboxylate (CID 69199437) is methyl (2S)-1-[[4-[2-(5-methylsulfonyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[[4-[2-(5-methylsulfonyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[[4-[2-(5-methylsulfonyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1Cc1ccc(OCCc2nc(-c3ccccc3)oc2S(C)(=O)=O)cc1.
What is the InChIKey of methyl (2S)-1-[[4-[2-(5-methylsulfonyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-2-carboxylate?
The InChIKey is XYPNTKBANZYILW-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H28N2O6S/c1-31-24(28)22-9-6-15-27(22)17-18-10-12-20(13-11-18)32-16-14-21-25(34(2,29)30)33-23(26-21)19-7-4-3-5-8-19/h3-5,7-8,10-13,22H,6,9,14-17H2,1-2H3/t22-/m0/s1.
What are the key properties of methyl (2S)-1-[[4-[2-(5-methylsulfonyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[[4-[2-(5-methylsulfonyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 484.57 g/mol, XLogP of 3.50, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[[4-[2-(5-methylsulfonyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 69199437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).