(1S,10R)-9-acetyl-8-oxo-5-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid

C18H18F3N3O5 — CID 67639766

IUPAC(1S,10R)-9-acetyl-8-oxo-5-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid
SMILESCC(=O)N1C(=O)CC2C(/C=C3\CCN(CC(F)(F)F)C3=O)=C(C(=O)O)N3C[C@H]1[C@@H]23
InChIInChI=1S/C18H18F3N3O5/c1-8(25)24-12-6-23-14(12)11(5-13(24)26)10(15(23)17(28)29)4-9-2-3-22(16(9)27)7-18(19,20)21/h4,11-12,14H,2-3,5-7H2,1H3,(H,28,29)/b9-4+/t11?,12-,14+/m0/s1
InChIKeyLDVHNJWPSMAAQR-GMMJRUHRSA-N
MW413.35 g/mol
LogP0.51
Rot. Bonds3

About (1S,10R)-9-acetyl-8-oxo-5-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid

(1S,10R)-9-acetyl-8-oxo-5-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid (PubChem CID 67639766) has the molecular formula C18H18F3N3O5 and a molecular weight of 413.35 g/mol. Its IUPAC name is (1S,10R)-9-acetyl-8-oxo-5-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid.

Molecular Properties

Compound Name(1S,10R)-9-acetyl-8-oxo-5-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid
PubChem CID67639766
Molecular FormulaC18H18F3N3O5
Molecular Weight413.35 g/mol
Exact Mass413.12
IUPAC Name(1S,10R)-9-acetyl-8-oxo-5-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid
SMILESCC(=O)N1C(=O)CC2C(/C=C3\CCN(CC(F)(F)F)C3=O)=C(C(=O)O)N3C[C@H]1[C@@H]23
InChIInChI=1S/C18H18F3N3O5/c1-8(25)24-12-6-23-14(12)11(5-13(24)26)10(15(23)17(28)29)4-9-2-3-22(16(9)27)7-18(19,20)21/h4,11-12,14H,2-3,5-7H2,1H3,(H,28,29)/b9-4+/t11?,12-,14+/m0/s1
InChIKeyLDVHNJWPSMAAQR-GMMJRUHRSA-N
XLogP0.51
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,10R)-9-acetyl-8-oxo-5-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid with MolForge

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Related Compounds

8-oxo-3-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 142681351
(10R)-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
CID 59952889
(6R,7R)-7-methyl-8-oxo-3-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 162547013
tert-butyl (6R,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67674090
(3S,6R,10R)-4-[(4-carbamoylphenyl)carbamoyl]-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
CID 70215919
(6R,7R)-7-amino-8-oxo-3-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67845502
1-(2,2,2-trifluoroethyl)azetidin-2-one
CID 67080567
sodium;(6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
CID 173320574
5-methyl-1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 122118625
1-(2,2,2-trifluoroethyl)piperidine-2,4-dione
CID 79516449
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methylpropoxyimino)acetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10579504
1-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106903040

Frequently Asked Questions

What is the IUPAC name of (1S,10R)-9-acetyl-8-oxo-5-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid?
The IUPAC name of (1S,10R)-9-acetyl-8-oxo-5-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid (CID 67639766) is (1S,10R)-9-acetyl-8-oxo-5-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid.
What is the SMILES notation for (1S,10R)-9-acetyl-8-oxo-5-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid?
The canonical SMILES for (1S,10R)-9-acetyl-8-oxo-5-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid is CC(=O)N1C(=O)CC2C(/C=C3\CCN(CC(F)(F)F)C3=O)=C(C(=O)O)N3C[C@H]1[C@@H]23.
What is the InChIKey of (1S,10R)-9-acetyl-8-oxo-5-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid?
The InChIKey is LDVHNJWPSMAAQR-GMMJRUHRSA-N. The full InChI is InChI=1S/C18H18F3N3O5/c1-8(25)24-12-6-23-14(12)11(5-13(24)26)10(15(23)17(28)29)4-9-2-3-22(16(9)27)7-18(19,20)21/h4,11-12,14H,2-3,5-7H2,1H3,(H,28,29)/b9-4+/t11?,12-,14+/m0/s1.
What are the key properties of (1S,10R)-9-acetyl-8-oxo-5-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid?
(1S,10R)-9-acetyl-8-oxo-5-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid has a molecular weight of 413.35 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R)-9-acetyl-8-oxo-5-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid is sourced from PubChem (CID 67639766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).