(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

C22H21F4N3O5 — CID 135369826

IUPAC(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
SMILESC[C@H]1COc2c(N3CC[C@@H](C4(N)CC4)C3)cc(F)c3cc(C(=O)OC(=O)C(F)(F)F)c(=O)n1c23
InChIInChI=1S/C22H21F4N3O5/c1-10-9-33-17-15(28-5-2-11(8-28)21(27)3-4-21)7-14(23)12-6-13(18(30)29(10)16(12)17)19(31)34-20(32)22(24,25)26/h6-7,10-11H,2-5,8-9,27H2,1H3/t10-,11+/m0/s1
InChIKeyDQPBCBZVBYTTCE-WDEREUQCSA-N
MW483.42 g/mol
LogP2.66
Rot. Bonds3

About (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

(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 (PubChem CID 135369826) has the molecular formula C22H21F4N3O5 and a molecular weight of 483.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135369826
Molecular FormulaC22H21F4N3O5
Molecular Weight483.42 g/mol
Exact Mass483.14
IUPAC Name(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
SMILESC[C@H]1COc2c(N3CC[C@@H](C4(N)CC4)C3)cc(F)c3cc(C(=O)OC(=O)C(F)(F)F)c(=O)n1c23
InChIInChI=1S/C22H21F4N3O5/c1-10-9-33-17-15(28-5-2-11(8-28)21(27)3-4-21)7-14(23)12-6-13(18(30)29(10)16(12)17)19(31)34-20(32)22(24,25)26/h6-7,10-11H,2-5,8-9,27H2,1H3/t10-,11+/m0/s1
InChIKeyDQPBCBZVBYTTCE-WDEREUQCSA-N
XLogP2.66
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.42
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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]-8-fluoro-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]-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
(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
6-[3-(1-aminocyclopropyl)pyrrolidin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid
CID 67271681
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)-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
(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
(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
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)-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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1COc2c(N3CC[C@@H](C4(N)CC4)C3)cc(F)c3cc(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]-8-fluoro-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 DQPBCBZVBYTTCE-WDEREUQCSA-N. The full InChI is InChI=1S/C22H21F4N3O5/c1-10-9-33-17-15(28-5-2-11(8-28)21(27)3-4-21)7-14(23)12-6-13(18(30)29(10)16(12)17)19(31)34-20(32)22(24,25)26/h6-7,10-11H,2-5,8-9,27H2,1H3/t10-,11+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 483.42 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 8 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]-8-fluoro-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 135369826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).