ethyl 2-[(3S,4R)-3-[(4-fluorophenyl)carbamoylamino]-4-(4-methoxyphenyl)-2-oxopyrrolidin-1-yl]propanoate

C23H26FN3O5 — CID 122582950

IUPACethyl 2-[(3S,4R)-3-[(4-fluorophenyl)carbamoylamino]-4-(4-methoxyphenyl)-2-oxopyrrolidin-1-yl]propanoate
SMILESCCOC(=O)C(C)N1C[C@@H](c2ccc(OC)cc2)[C@H](NC(=O)Nc2ccc(F)cc2)C1=O
InChIInChI=1S/C23H26FN3O5/c1-4-32-22(29)14(2)27-13-19(15-5-11-18(31-3)12-6-15)20(21(27)28)26-23(30)25-17-9-7-16(24)8-10-17/h5-12,14,19-20H,4,13H2,1-3H3,(H2,25,26,30)/t14?,19-,20-/m0/s1
InChIKeyYOETVFVRNSLOFL-JEYZWWAPSA-N
MW443.48 g/mol
LogP2.90
Rot. Bonds7

About ethyl 2-[(3S,4R)-3-[(4-fluorophenyl)carbamoylamino]-4-(4-methoxyphenyl)-2-oxopyrrolidin-1-yl]propanoate

ethyl 2-[(3S,4R)-3-[(4-fluorophenyl)carbamoylamino]-4-(4-methoxyphenyl)-2-oxopyrrolidin-1-yl]propanoate (PubChem CID 122582950) has the molecular formula C23H26FN3O5 and a molecular weight of 443.48 g/mol. Its IUPAC name is ethyl 2-[(3S,4R)-3-[(4-fluorophenyl)carbamoylamino]-4-(4-methoxyphenyl)-2-oxopyrrolidin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[(3S,4R)-3-[(4-fluorophenyl)carbamoylamino]-4-(4-methoxyphenyl)-2-oxopyrrolidin-1-yl]propanoate
PubChem CID122582950
Molecular FormulaC23H26FN3O5
Molecular Weight443.48 g/mol
Exact Mass443.19
IUPAC Nameethyl 2-[(3S,4R)-3-[(4-fluorophenyl)carbamoylamino]-4-(4-methoxyphenyl)-2-oxopyrrolidin-1-yl]propanoate
SMILESCCOC(=O)C(C)N1C[C@@H](c2ccc(OC)cc2)[C@H](NC(=O)Nc2ccc(F)cc2)C1=O
InChIInChI=1S/C23H26FN3O5/c1-4-32-22(29)14(2)27-13-19(15-5-11-18(31-3)12-6-15)20(21(27)28)26-23(30)25-17-9-7-16(24)8-10-17/h5-12,14,19-20H,4,13H2,1-3H3,(H2,25,26,30)/t14?,19-,20-/m0/s1
InChIKeyYOETVFVRNSLOFL-JEYZWWAPSA-N
XLogP2.90
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S,4R)-3-[(4-fluorophenyl)carbamoylamino]-4-(4-methoxyphenyl)-2-oxopyrrolidin-1-yl]propanoate?
The IUPAC name of ethyl 2-[(3S,4R)-3-[(4-fluorophenyl)carbamoylamino]-4-(4-methoxyphenyl)-2-oxopyrrolidin-1-yl]propanoate (CID 122582950) is ethyl 2-[(3S,4R)-3-[(4-fluorophenyl)carbamoylamino]-4-(4-methoxyphenyl)-2-oxopyrrolidin-1-yl]propanoate.
What is the SMILES notation for ethyl 2-[(3S,4R)-3-[(4-fluorophenyl)carbamoylamino]-4-(4-methoxyphenyl)-2-oxopyrrolidin-1-yl]propanoate?
The canonical SMILES for ethyl 2-[(3S,4R)-3-[(4-fluorophenyl)carbamoylamino]-4-(4-methoxyphenyl)-2-oxopyrrolidin-1-yl]propanoate is CCOC(=O)C(C)N1C[C@@H](c2ccc(OC)cc2)[C@H](NC(=O)Nc2ccc(F)cc2)C1=O.
What is the InChIKey of ethyl 2-[(3S,4R)-3-[(4-fluorophenyl)carbamoylamino]-4-(4-methoxyphenyl)-2-oxopyrrolidin-1-yl]propanoate?
The InChIKey is YOETVFVRNSLOFL-JEYZWWAPSA-N. The full InChI is InChI=1S/C23H26FN3O5/c1-4-32-22(29)14(2)27-13-19(15-5-11-18(31-3)12-6-15)20(21(27)28)26-23(30)25-17-9-7-16(24)8-10-17/h5-12,14,19-20H,4,13H2,1-3H3,(H2,25,26,30)/t14?,19-,20-/m0/s1.
What are the key properties of ethyl 2-[(3S,4R)-3-[(4-fluorophenyl)carbamoylamino]-4-(4-methoxyphenyl)-2-oxopyrrolidin-1-yl]propanoate?
ethyl 2-[(3S,4R)-3-[(4-fluorophenyl)carbamoylamino]-4-(4-methoxyphenyl)-2-oxopyrrolidin-1-yl]propanoate has a molecular weight of 443.48 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S,4R)-3-[(4-fluorophenyl)carbamoylamino]-4-(4-methoxyphenyl)-2-oxopyrrolidin-1-yl]propanoate is sourced from PubChem (CID 122582950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).