(3S,6R,10R)-8-[(E)-[1-(1-ethoxycarbonylpiperidin-4-yl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;2,2,2-trifluoroacetic acid

C24H29F3N4O8 — CID 70216013

IUPAC(3S,6R,10R)-8-[(E)-[1-(1-ethoxycarbonylpiperidin-4-yl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)N1CCC(N2CC/C(=C\C3=C(C(=O)O)N4C(=O)[C@H]5NC[C@@H](C3)[C@H]54)C2=O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H28N4O6.C2HF3O2/c1-2-32-22(31)24-6-4-15(5-7-24)25-8-3-12(19(25)27)9-13-10-14-11-23-16-17(14)26(20(16)28)18(13)21(29)30;3-2(4,5)1(6)7/h9,14-17,23H,2-8,10-11H2,1H3,(H,29,30);(H,6,7)/b12-9+;/t14-,16+,17-;/m1./s1
InChIKeyWRVROXVJXIZUOU-SAIGPUBXSA-N
MW558.51 g/mol
LogP0.94
Rot. Bonds4

About (3S,6R,10R)-8-[(E)-[1-(1-ethoxycarbonylpiperidin-4-yl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;2,2,2-trifluoroacetic acid

(3S,6R,10R)-8-[(E)-[1-(1-ethoxycarbonylpiperidin-4-yl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 70216013) has the molecular formula C24H29F3N4O8 and a molecular weight of 558.51 g/mol. Its IUPAC name is (3S,6R,10R)-8-[(E)-[1-(1-ethoxycarbonylpiperidin-4-yl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S,6R,10R)-8-[(E)-[1-(1-ethoxycarbonylpiperidin-4-yl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID70216013
Molecular FormulaC24H29F3N4O8
Molecular Weight558.51 g/mol
Exact Mass558.19
IUPAC Name(3S,6R,10R)-8-[(E)-[1-(1-ethoxycarbonylpiperidin-4-yl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)N1CCC(N2CC/C(=C\C3=C(C(=O)O)N4C(=O)[C@H]5NC[C@@H](C3)[C@H]54)C2=O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H28N4O6.C2HF3O2/c1-2-32-22(31)24-6-4-15(5-7-24)25-8-3-12(19(25)27)9-13-10-14-11-23-16-17(14)26(20(16)28)18(13)21(29)30;3-2(4,5)1(6)7/h9,14-17,23H,2-8,10-11H2,1H3,(H,29,30);(H,6,7)/b12-9+;/t14-,16+,17-;/m1./s1
InChIKeyWRVROXVJXIZUOU-SAIGPUBXSA-N
XLogP0.94
TPSA156.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.51
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3S,6R,10R)-8-[(E)-[1-(1-ethoxycarbonylpiperidin-4-yl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,10R)-8-[(E)-[1-(1-ethoxycarbonylpiperidin-4-yl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S,6R,10R)-8-[(E)-[1-(1-ethoxycarbonylpiperidin-4-yl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;2,2,2-trifluoroacetic acid (CID 70216013) is (3S,6R,10R)-8-[(E)-[1-(1-ethoxycarbonylpiperidin-4-yl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S,6R,10R)-8-[(E)-[1-(1-ethoxycarbonylpiperidin-4-yl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S,6R,10R)-8-[(E)-[1-(1-ethoxycarbonylpiperidin-4-yl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;2,2,2-trifluoroacetic acid is CCOC(=O)N1CCC(N2CC/C(=C\C3=C(C(=O)O)N4C(=O)[C@H]5NC[C@@H](C3)[C@H]54)C2=O)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of (3S,6R,10R)-8-[(E)-[1-(1-ethoxycarbonylpiperidin-4-yl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is WRVROXVJXIZUOU-SAIGPUBXSA-N. The full InChI is InChI=1S/C22H28N4O6.C2HF3O2/c1-2-32-22(31)24-6-4-15(5-7-24)25-8-3-12(19(25)27)9-13-10-14-11-23-16-17(14)26(20(16)28)18(13)21(29)30;3-2(4,5)1(6)7/h9,14-17,23H,2-8,10-11H2,1H3,(H,29,30);(H,6,7)/b12-9+;/t14-,16+,17-;/m1./s1.
What are the key properties of (3S,6R,10R)-8-[(E)-[1-(1-ethoxycarbonylpiperidin-4-yl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;2,2,2-trifluoroacetic acid?
(3S,6R,10R)-8-[(E)-[1-(1-ethoxycarbonylpiperidin-4-yl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 558.51 g/mol, XLogP of 0.94, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,10R)-8-[(E)-[1-(1-ethoxycarbonylpiperidin-4-yl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70216013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).