(4aR,7aR)-6-(cyclopentanecarbonyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid

C19H24F3N3O5S — CID 155844035

IUPAC(4aR,7aR)-6-(cyclopentanecarbonyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2C(=O)CO[C@@H]3CN(C(=O)C4CCCC4)C[C@H]32)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N3O3S.C2HF3O2/c1-11-18-13(10-24-11)6-20-14-7-19(8-15(14)23-9-16(20)21)17(22)12-4-2-3-5-12;3-2(4,5)1(6)7/h10,12,14-15H,2-9H2,1H3;(H,6,7)/t14-,15-;/m1./s1
InChIKeyVAOWGEKHESLNQO-CTHHTMFSSA-N
MW463.48 g/mol
LogP2.21
Rot. Bonds3

About (4aR,7aR)-6-(cyclopentanecarbonyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid

(4aR,7aR)-6-(cyclopentanecarbonyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155844035) has the molecular formula C19H24F3N3O5S and a molecular weight of 463.48 g/mol. Its IUPAC name is (4aR,7aR)-6-(cyclopentanecarbonyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4aR,7aR)-6-(cyclopentanecarbonyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
PubChem CID155844035
Molecular FormulaC19H24F3N3O5S
Molecular Weight463.48 g/mol
Exact Mass463.14
IUPAC Name(4aR,7aR)-6-(cyclopentanecarbonyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2C(=O)CO[C@@H]3CN(C(=O)C4CCCC4)C[C@H]32)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N3O3S.C2HF3O2/c1-11-18-13(10-24-11)6-20-14-7-19(8-15(14)23-9-16(20)21)17(22)12-4-2-3-5-12;3-2(4,5)1(6)7/h10,12,14-15H,2-9H2,1H3;(H,6,7)/t14-,15-;/m1./s1
InChIKeyVAOWGEKHESLNQO-CTHHTMFSSA-N
XLogP2.21
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aR,7aR)-6-(cyclopentanecarbonyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

5,9-Dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743663
8-(2-Methoxyethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 118745980
(3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxolan-3-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 127024023
[(4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone
CID 131685932
[(4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3,3-difluorocyclobutyl)methanone
CID 131686994
(2R,3aS,7aR)-N-(2-methoxyethyl)-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155823993
(2R,3aS,7aR)-N-(cyclopropylmethyl)-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155824030
(2S,3aS,7aS)-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155824235
(3aR,7aR)-1-(cyclopentylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155825343
(3aS,7aS)-1-(2-methoxyethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155825985
(2S,3aS,7aS)-N-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155827385
2-[[(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155827509

Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-6-(cyclopentanecarbonyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (4aR,7aR)-6-(cyclopentanecarbonyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid (CID 155844035) is (4aR,7aR)-6-(cyclopentanecarbonyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4aR,7aR)-6-(cyclopentanecarbonyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4aR,7aR)-6-(cyclopentanecarbonyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid is Cc1nc(CN2C(=O)CO[C@@H]3CN(C(=O)C4CCCC4)C[C@H]32)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of (4aR,7aR)-6-(cyclopentanecarbonyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is VAOWGEKHESLNQO-CTHHTMFSSA-N. The full InChI is InChI=1S/C17H23N3O3S.C2HF3O2/c1-11-18-13(10-24-11)6-20-14-7-19(8-15(14)23-9-16(20)21)17(22)12-4-2-3-5-12;3-2(4,5)1(6)7/h10,12,14-15H,2-9H2,1H3;(H,6,7)/t14-,15-;/m1./s1.
What are the key properties of (4aR,7aR)-6-(cyclopentanecarbonyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid?
(4aR,7aR)-6-(cyclopentanecarbonyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 463.48 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-6-(cyclopentanecarbonyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155844035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).