(2R)-1-[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfanylcarbonylpyrrolidine-2-carboxylic acid

C23H22N2O5S — CID 11441991

IUPAC(2R)-1-[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfanylcarbonylpyrrolidine-2-carboxylic acid
SMILESCc1oc(-c2ccccc2)nc1COc1cccc(SC(=O)N2CCC[C@@H]2C(=O)O)c1
InChIInChI=1S/C23H22N2O5S/c1-15-19(24-21(30-15)16-7-3-2-4-8-16)14-29-17-9-5-10-18(13-17)31-23(28)25-12-6-11-20(25)22(26)27/h2-5,7-10,13,20H,6,11-12,14H2,1H3,(H,26,27)/t20-/m1/s1
InChIKeyNSQQCEJNBOAAGP-HXUWFJFHSA-N
MW438.51 g/mol
LogP4.99
Rot. Bonds6

About (2R)-1-[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfanylcarbonylpyrrolidine-2-carboxylic acid

(2R)-1-[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfanylcarbonylpyrrolidine-2-carboxylic acid (PubChem CID 11441991) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is (2R)-1-[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfanylcarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfanylcarbonylpyrrolidine-2-carboxylic acid
PubChem CID11441991
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Name(2R)-1-[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfanylcarbonylpyrrolidine-2-carboxylic acid
SMILESCc1oc(-c2ccccc2)nc1COc1cccc(SC(=O)N2CCC[C@@H]2C(=O)O)c1
InChIInChI=1S/C23H22N2O5S/c1-15-19(24-21(30-15)16-7-3-2-4-8-16)14-29-17-9-5-10-18(13-17)31-23(28)25-12-6-11-20(25)22(26)27/h2-5,7-10,13,20H,6,11-12,14H2,1H3,(H,26,27)/t20-/m1/s1
InChIKeyNSQQCEJNBOAAGP-HXUWFJFHSA-N
XLogP4.99
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-1-[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfanylcarbonylpyrrolidine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 69171905
methyl 1-[[2-methyl-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrrolidine-2-carboxylate
CID 69171107
[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methanol
CID 11140977
(2S)-1-(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 119365014
3-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid
CID 69172963
[(2R)-1-[2-[3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-methylpropanoyl]pyrrolidin-2-yl] hydrogen carbonate
CID 68803640
(2R)-1-[2-methyl-2-[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 11260470
2-[3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]phenyl]acetic acid
CID 68883980
4-[5-methyl-4-[(3-methylphenoxy)methyl]-1,3-oxazol-2-yl]benzoic acid
CID 53213294
1-[[3-[2-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 69189492
2-[2-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]phenyl]acetic acid
CID 68884245
4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]thiomorpholine-3-carboxylic acid
CID 69172307

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfanylcarbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfanylcarbonylpyrrolidine-2-carboxylic acid (CID 11441991) is (2R)-1-[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfanylcarbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfanylcarbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfanylcarbonylpyrrolidine-2-carboxylic acid is Cc1oc(-c2ccccc2)nc1COc1cccc(SC(=O)N2CCC[C@@H]2C(=O)O)c1.
What is the InChIKey of (2R)-1-[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfanylcarbonylpyrrolidine-2-carboxylic acid?
The InChIKey is NSQQCEJNBOAAGP-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-15-19(24-21(30-15)16-7-3-2-4-8-16)14-29-17-9-5-10-18(13-17)31-23(28)25-12-6-11-20(25)22(26)27/h2-5,7-10,13,20H,6,11-12,14H2,1H3,(H,26,27)/t20-/m1/s1.
What are the key properties of (2R)-1-[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfanylcarbonylpyrrolidine-2-carboxylic acid?
(2R)-1-[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfanylcarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 438.51 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfanylcarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11441991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).