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

C33H38FNO4S — CID 139339509

IUPACethyl 2-[4-[2-[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2-fluorophenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(CC[C@H]2CN(Cc3ccccc3)CC2C(=O)c2ccc(SC)cc2)cc1F
InChIInChI=1S/C33H38FNO4S/c1-5-38-32(37)33(2,3)39-30-18-12-23(19-29(30)34)11-13-26-21-35(20-24-9-7-6-8-10-24)22-28(26)31(36)25-14-16-27(40-4)17-15-25/h6-10,12,14-19,26,28H,5,11,13,20-22H2,1-4H3/t26-,28?/m0/s1
InChIKeyCJTSVHLMZXHSJI-QODXOHEASA-N
MW563.74 g/mol
LogP6.83
Rot. Bonds12

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

ethyl 2-[4-[2-[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2-fluorophenoxy]-2-methylpropanoate (PubChem CID 139339509) has the molecular formula C33H38FNO4S and a molecular weight of 563.74 g/mol. Its IUPAC name is ethyl 2-[4-[2-[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2-fluorophenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[2-[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2-fluorophenoxy]-2-methylpropanoate
PubChem CID139339509
Molecular FormulaC33H38FNO4S
Molecular Weight563.74 g/mol
Exact Mass563.25
IUPAC Nameethyl 2-[4-[2-[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2-fluorophenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(CC[C@H]2CN(Cc3ccccc3)CC2C(=O)c2ccc(SC)cc2)cc1F
InChIInChI=1S/C33H38FNO4S/c1-5-38-32(37)33(2,3)39-30-18-12-23(19-29(30)34)11-13-26-21-35(20-24-9-7-6-8-10-24)22-28(26)31(36)25-14-16-27(40-4)17-15-25/h6-10,12,14-19,26,28H,5,11,13,20-22H2,1-4H3/t26-,28?/m0/s1
InChIKeyCJTSVHLMZXHSJI-QODXOHEASA-N
XLogP6.83
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.74
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2-fluorophenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[2-[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2-fluorophenoxy]-2-methylpropanoate (CID 139339509) is ethyl 2-[4-[2-[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2-fluorophenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[2-[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2-fluorophenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[2-[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2-fluorophenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1ccc(CC[C@H]2CN(Cc3ccccc3)CC2C(=O)c2ccc(SC)cc2)cc1F.
What is the InChIKey of ethyl 2-[4-[2-[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2-fluorophenoxy]-2-methylpropanoate?
The InChIKey is CJTSVHLMZXHSJI-QODXOHEASA-N. The full InChI is InChI=1S/C33H38FNO4S/c1-5-38-32(37)33(2,3)39-30-18-12-23(19-29(30)34)11-13-26-21-35(20-24-9-7-6-8-10-24)22-28(26)31(36)25-14-16-27(40-4)17-15-25/h6-10,12,14-19,26,28H,5,11,13,20-22H2,1-4H3/t26-,28?/m0/s1.
What are the key properties of ethyl 2-[4-[2-[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2-fluorophenoxy]-2-methylpropanoate?
ethyl 2-[4-[2-[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2-fluorophenoxy]-2-methylpropanoate has a molecular weight of 563.74 g/mol, XLogP of 6.83, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2-fluorophenoxy]-2-methylpropanoate is sourced from PubChem (CID 139339509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).