ethyl 2-[4-[[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-3-fluorophenoxy]-2-methylpropanoate

C32H36FNO4S — CID 145439936

IUPACethyl 2-[4-[[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-3-fluorophenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(C[C@H]2CN(Cc3ccccc3)CC2C(=O)c2ccc(SC)cc2)c(F)c1
InChIInChI=1S/C32H36FNO4S/c1-5-37-31(36)32(2,3)38-26-14-11-24(29(33)18-26)17-25-20-34(19-22-9-7-6-8-10-22)21-28(25)30(35)23-12-15-27(39-4)16-13-23/h6-16,18,25,28H,5,17,19-21H2,1-4H3/t25-,28?/m0/s1
InChIKeyRSWCWEXNQUBLMP-ALLRNTDFSA-N
MW549.71 g/mol
LogP6.44
Rot. Bonds11

About ethyl 2-[4-[[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-3-fluorophenoxy]-2-methylpropanoate

ethyl 2-[4-[[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-3-fluorophenoxy]-2-methylpropanoate (PubChem CID 145439936) has the molecular formula C32H36FNO4S and a molecular weight of 549.71 g/mol. Its IUPAC name is ethyl 2-[4-[[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-3-fluorophenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-3-fluorophenoxy]-2-methylpropanoate
PubChem CID145439936
Molecular FormulaC32H36FNO4S
Molecular Weight549.71 g/mol
Exact Mass549.23
IUPAC Nameethyl 2-[4-[[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-3-fluorophenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(C[C@H]2CN(Cc3ccccc3)CC2C(=O)c2ccc(SC)cc2)c(F)c1
InChIInChI=1S/C32H36FNO4S/c1-5-37-31(36)32(2,3)38-26-14-11-24(29(33)18-26)17-25-20-34(19-22-9-7-6-8-10-22)21-28(25)30(35)23-12-15-27(39-4)16-13-23/h6-16,18,25,28H,5,17,19-21H2,1-4H3/t25-,28?/m0/s1
InChIKeyRSWCWEXNQUBLMP-ALLRNTDFSA-N
XLogP6.44
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.71
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-3-fluorophenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-3-fluorophenoxy]-2-methylpropanoate (CID 145439936) is ethyl 2-[4-[[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-3-fluorophenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-3-fluorophenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-3-fluorophenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1ccc(C[C@H]2CN(Cc3ccccc3)CC2C(=O)c2ccc(SC)cc2)c(F)c1.
What is the InChIKey of ethyl 2-[4-[[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-3-fluorophenoxy]-2-methylpropanoate?
The InChIKey is RSWCWEXNQUBLMP-ALLRNTDFSA-N. The full InChI is InChI=1S/C32H36FNO4S/c1-5-37-31(36)32(2,3)38-26-14-11-24(29(33)18-26)17-25-20-34(19-22-9-7-6-8-10-22)21-28(25)30(35)23-12-15-27(39-4)16-13-23/h6-16,18,25,28H,5,17,19-21H2,1-4H3/t25-,28?/m0/s1.
What are the key properties of ethyl 2-[4-[[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-3-fluorophenoxy]-2-methylpropanoate?
ethyl 2-[4-[[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-3-fluorophenoxy]-2-methylpropanoate has a molecular weight of 549.71 g/mol, XLogP of 6.44, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-3-fluorophenoxy]-2-methylpropanoate is sourced from PubChem (CID 145439936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).