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

C19H27F3N4O4 — CID 127022784

IUPAC(4aR,7aR)-4-(cyclopentylmethyl)-6-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1C[C@@H]2[C@@H](C1)OCC(=O)N2CC1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O2.C2HF3O2/c1-19-7-6-18-16(19)11-20-9-14-15(10-20)23-12-17(22)21(14)8-13-4-2-3-5-13;3-2(4,5)1(6)7/h6-7,13-15H,2-5,8-12H2,1H3;(H,6,7)/t14-,15-;/m1./s1
InChIKeyWOUVBLHFBXRXSX-CTHHTMFSSA-N
MW432.44 g/mol
LogP1.66
Rot. Bonds4

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

(4aR,7aR)-4-(cyclopentylmethyl)-6-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid (PubChem CID 127022784) has the molecular formula C19H27F3N4O4 and a molecular weight of 432.44 g/mol. Its IUPAC name is (4aR,7aR)-4-(cyclopentylmethyl)-6-[(1-methylimidazol-2-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)-4-(cyclopentylmethyl)-6-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
PubChem CID127022784
Molecular FormulaC19H27F3N4O4
Molecular Weight432.44 g/mol
Exact Mass432.20
IUPAC Name(4aR,7aR)-4-(cyclopentylmethyl)-6-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1C[C@@H]2[C@@H](C1)OCC(=O)N2CC1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O2.C2HF3O2/c1-19-7-6-18-16(19)11-20-9-14-15(10-20)23-12-17(22)21(14)8-13-4-2-3-5-13;3-2(4,5)1(6)7/h6-7,13-15H,2-5,8-12H2,1H3;(H,6,7)/t14-,15-;/m1./s1
InChIKeyWOUVBLHFBXRXSX-CTHHTMFSSA-N
XLogP1.66
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-4-(cyclopentylmethyl)-6-[(1-methylimidazol-2-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)-4-(cyclopentylmethyl)-6-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid (CID 127022784) is (4aR,7aR)-4-(cyclopentylmethyl)-6-[(1-methylimidazol-2-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)-4-(cyclopentylmethyl)-6-[(1-methylimidazol-2-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)-4-(cyclopentylmethyl)-6-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid is Cn1ccnc1CN1C[C@@H]2[C@@H](C1)OCC(=O)N2CC1CCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of (4aR,7aR)-4-(cyclopentylmethyl)-6-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is WOUVBLHFBXRXSX-CTHHTMFSSA-N. The full InChI is InChI=1S/C17H26N4O2.C2HF3O2/c1-19-7-6-18-16(19)11-20-9-14-15(10-20)23-12-17(22)21(14)8-13-4-2-3-5-13;3-2(4,5)1(6)7/h6-7,13-15H,2-5,8-12H2,1H3;(H,6,7)/t14-,15-;/m1./s1.
What are the key properties of (4aR,7aR)-4-(cyclopentylmethyl)-6-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid?
(4aR,7aR)-4-(cyclopentylmethyl)-6-[(1-methylimidazol-2-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 432.44 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-4-(cyclopentylmethyl)-6-[(1-methylimidazol-2-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 127022784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).