(2,2,2-trifluoroacetyl) (2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-cyano-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate

C23H21F3N4O5 — CID 135369577

IUPAC(2,2,2-trifluoroacetyl) (2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-cyano-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
SMILESC[C@H]1COc2c(N3CC[C@@H](C4(N)CC4)C3)c(C#N)cc3cc(C(=O)OC(=O)C(F)(F)F)c(=O)n1c23
InChIInChI=1S/C23H21F3N4O5/c1-11-10-34-18-16(29-5-2-14(9-29)22(28)3-4-22)13(8-27)6-12-7-15(19(31)30(11)17(12)18)20(32)35-21(33)23(24,25)26/h6-7,11,14H,2-5,9-10,28H2,1H3/t11-,14+/m0/s1
InChIKeyRJXIFMOUBBVINO-SMDDNHRTSA-N
MW490.44 g/mol
LogP2.39
Rot. Bonds3

About (2,2,2-trifluoroacetyl) (2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-cyano-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate

(2,2,2-trifluoroacetyl) (2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-cyano-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate (PubChem CID 135369577) has the molecular formula C23H21F3N4O5 and a molecular weight of 490.44 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-cyano-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) (2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-cyano-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
PubChem CID135369577
Molecular FormulaC23H21F3N4O5
Molecular Weight490.44 g/mol
Exact Mass490.15
IUPAC Name(2,2,2-trifluoroacetyl) (2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-cyano-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
SMILESC[C@H]1COc2c(N3CC[C@@H](C4(N)CC4)C3)c(C#N)cc3cc(C(=O)OC(=O)C(F)(F)F)c(=O)n1c23
InChIInChI=1S/C23H21F3N4O5/c1-11-10-34-18-16(29-5-2-14(9-29)22(28)3-4-22)13(8-27)6-12-7-15(19(31)30(11)17(12)18)20(32)35-21(33)23(24,25)26/h6-7,11,14H,2-5,9-10,28H2,1H3/t11-,14+/m0/s1
InChIKeyRJXIFMOUBBVINO-SMDDNHRTSA-N
XLogP2.39
TPSA127.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.44
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2,2,2-trifluoroacetyl) (2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-cyano-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate with MolForge

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Related Compounds

(2,2,2-trifluoroacetyl) (2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-8-fluoro-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
CID 135369826
(2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-isocyano-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid;(2S)-7-isocyano-2-methyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid;hydrochloride
CID 162176868
8-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-fluoro-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylic acid
CID 135369800
(2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-methoxy-2-methyl-8-nitro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylic acid
CID 135369700
(2S)-7-fluoro-2-methyl-6-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid
CID 135369713
(2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-fluoro-2-methyl-12-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid
CID 135369726
(2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-fluoro-2-methyl-12-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid;hydrochloride
CID 135369725
(2S)-6-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-fluoro-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid
CID 135369841
methyl (2S)-2,7-dimethyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-8-nitro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
CID 160792900
(2S)-8-ethyl-7-fluoro-2-methyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid
CID 135370060
(3R)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-fluoro-3-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid
CID 135369750
7-fluoro-2-(fluoromethyl)-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid
CID 135372530

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-cyano-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) (2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-cyano-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate (CID 135369577) is (2,2,2-trifluoroacetyl) (2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-cyano-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) (2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-cyano-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) (2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-cyano-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate is C[C@H]1COc2c(N3CC[C@@H](C4(N)CC4)C3)c(C#N)cc3cc(C(=O)OC(=O)C(F)(F)F)c(=O)n1c23.
What is the InChIKey of (2,2,2-trifluoroacetyl) (2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-cyano-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?
The InChIKey is RJXIFMOUBBVINO-SMDDNHRTSA-N. The full InChI is InChI=1S/C23H21F3N4O5/c1-11-10-34-18-16(29-5-2-14(9-29)22(28)3-4-22)13(8-27)6-12-7-15(19(31)30(11)17(12)18)20(32)35-21(33)23(24,25)26/h6-7,11,14H,2-5,9-10,28H2,1H3/t11-,14+/m0/s1.
What are the key properties of (2,2,2-trifluoroacetyl) (2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-cyano-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?
(2,2,2-trifluoroacetyl) (2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-cyano-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate has a molecular weight of 490.44 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) (2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-cyano-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate is sourced from PubChem (CID 135369577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).