(2S,3'R)-3-methyl-3'-[(3S,4S)-3-methyl-4-(4-methyl-1,3-dioxetan-2-yl)piperidin-1-yl]-7-(trifluoromethyl)spiro[3a,9-dihydro-3H-pyrrolo[2,1-b][1,3]benzoxazine-2,1'-cyclopentane]-1-one

C26H33F3N2O4 — CID 70903515

IUPAC(2S,3'R)-3-methyl-3'-[(3S,4S)-3-methyl-4-(4-methyl-1,3-dioxetan-2-yl)piperidin-1-yl]-7-(trifluoromethyl)spiro[3a,9-dihydro-3H-pyrrolo[2,1-b][1,3]benzoxazine-2,1'-cyclopentane]-1-one
SMILESCC1OC([C@H]2CCN([C@@H]3CC[C@@]4(C3)C(=O)N3Cc5cc(C(F)(F)F)ccc5OC3C4C)C[C@H]2C)O1
InChIInChI=1S/C26H33F3N2O4/c1-14-12-30(9-7-20(14)23-33-16(3)34-23)19-6-8-25(11-19)15(2)22-31(24(25)32)13-17-10-18(26(27,28)29)4-5-21(17)35-22/h4-5,10,14-16,19-20,22-23H,6-9,11-13H2,1-3H3/t14-,15?,16?,19-,20+,22?,23?,25+/m1/s1
InChIKeyHLGPLIIXUVVGSR-PEKLFIKWSA-N
MW494.55 g/mol
LogP4.62
Rot. Bonds2

About (2S,3'R)-3-methyl-3'-[(3S,4S)-3-methyl-4-(4-methyl-1,3-dioxetan-2-yl)piperidin-1-yl]-7-(trifluoromethyl)spiro[3a,9-dihydro-3H-pyrrolo[2,1-b][1,3]benzoxazine-2,1'-cyclopentane]-1-one

(2S,3'R)-3-methyl-3'-[(3S,4S)-3-methyl-4-(4-methyl-1,3-dioxetan-2-yl)piperidin-1-yl]-7-(trifluoromethyl)spiro[3a,9-dihydro-3H-pyrrolo[2,1-b][1,3]benzoxazine-2,1'-cyclopentane]-1-one (PubChem CID 70903515) has the molecular formula C26H33F3N2O4 and a molecular weight of 494.55 g/mol. Its IUPAC name is (2S,3'R)-3-methyl-3'-[(3S,4S)-3-methyl-4-(4-methyl-1,3-dioxetan-2-yl)piperidin-1-yl]-7-(trifluoromethyl)spiro[3a,9-dihydro-3H-pyrrolo[2,1-b][1,3]benzoxazine-2,1'-cyclopentane]-1-one.

Molecular Properties

Compound Name(2S,3'R)-3-methyl-3'-[(3S,4S)-3-methyl-4-(4-methyl-1,3-dioxetan-2-yl)piperidin-1-yl]-7-(trifluoromethyl)spiro[3a,9-dihydro-3H-pyrrolo[2,1-b][1,3]benzoxazine-2,1'-cyclopentane]-1-one
PubChem CID70903515
Molecular FormulaC26H33F3N2O4
Molecular Weight494.55 g/mol
Exact Mass494.24
IUPAC Name(2S,3'R)-3-methyl-3'-[(3S,4S)-3-methyl-4-(4-methyl-1,3-dioxetan-2-yl)piperidin-1-yl]-7-(trifluoromethyl)spiro[3a,9-dihydro-3H-pyrrolo[2,1-b][1,3]benzoxazine-2,1'-cyclopentane]-1-one
SMILESCC1OC([C@H]2CCN([C@@H]3CC[C@@]4(C3)C(=O)N3Cc5cc(C(F)(F)F)ccc5OC3C4C)C[C@H]2C)O1
InChIInChI=1S/C26H33F3N2O4/c1-14-12-30(9-7-20(14)23-33-16(3)34-23)19-6-8-25(11-19)15(2)22-31(24(25)32)13-17-10-18(26(27,28)29)4-5-21(17)35-22/h4-5,10,14-16,19-20,22-23H,6-9,11-13H2,1-3H3/t14-,15?,16?,19-,20+,22?,23?,25+/m1/s1
InChIKeyHLGPLIIXUVVGSR-PEKLFIKWSA-N
XLogP4.62
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S,3'R)-3-methyl-3'-[(3S,4S)-3-methyl-4-(4-methyl-1,3-dioxetan-2-yl)piperidin-1-yl]-7-(trifluoromethyl)spiro[3a,9-dihydro-3H-pyrrolo[2,1-b][1,3]benzoxazine-2,1'-cyclopentane]-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3'R)-3-methyl-3'-[(3S,4S)-3-methyl-4-(4-methyl-1,3-dioxetan-2-yl)piperidin-1-yl]-7-(trifluoromethyl)spiro[3a,9-dihydro-3H-pyrrolo[2,1-b][1,3]benzoxazine-2,1'-cyclopentane]-1-one?
The IUPAC name of (2S,3'R)-3-methyl-3'-[(3S,4S)-3-methyl-4-(4-methyl-1,3-dioxetan-2-yl)piperidin-1-yl]-7-(trifluoromethyl)spiro[3a,9-dihydro-3H-pyrrolo[2,1-b][1,3]benzoxazine-2,1'-cyclopentane]-1-one (CID 70903515) is (2S,3'R)-3-methyl-3'-[(3S,4S)-3-methyl-4-(4-methyl-1,3-dioxetan-2-yl)piperidin-1-yl]-7-(trifluoromethyl)spiro[3a,9-dihydro-3H-pyrrolo[2,1-b][1,3]benzoxazine-2,1'-cyclopentane]-1-one.
What is the SMILES notation for (2S,3'R)-3-methyl-3'-[(3S,4S)-3-methyl-4-(4-methyl-1,3-dioxetan-2-yl)piperidin-1-yl]-7-(trifluoromethyl)spiro[3a,9-dihydro-3H-pyrrolo[2,1-b][1,3]benzoxazine-2,1'-cyclopentane]-1-one?
The canonical SMILES for (2S,3'R)-3-methyl-3'-[(3S,4S)-3-methyl-4-(4-methyl-1,3-dioxetan-2-yl)piperidin-1-yl]-7-(trifluoromethyl)spiro[3a,9-dihydro-3H-pyrrolo[2,1-b][1,3]benzoxazine-2,1'-cyclopentane]-1-one is CC1OC([C@H]2CCN([C@@H]3CC[C@@]4(C3)C(=O)N3Cc5cc(C(F)(F)F)ccc5OC3C4C)C[C@H]2C)O1.
What is the InChIKey of (2S,3'R)-3-methyl-3'-[(3S,4S)-3-methyl-4-(4-methyl-1,3-dioxetan-2-yl)piperidin-1-yl]-7-(trifluoromethyl)spiro[3a,9-dihydro-3H-pyrrolo[2,1-b][1,3]benzoxazine-2,1'-cyclopentane]-1-one?
The InChIKey is HLGPLIIXUVVGSR-PEKLFIKWSA-N. The full InChI is InChI=1S/C26H33F3N2O4/c1-14-12-30(9-7-20(14)23-33-16(3)34-23)19-6-8-25(11-19)15(2)22-31(24(25)32)13-17-10-18(26(27,28)29)4-5-21(17)35-22/h4-5,10,14-16,19-20,22-23H,6-9,11-13H2,1-3H3/t14-,15?,16?,19-,20+,22?,23?,25+/m1/s1.
What are the key properties of (2S,3'R)-3-methyl-3'-[(3S,4S)-3-methyl-4-(4-methyl-1,3-dioxetan-2-yl)piperidin-1-yl]-7-(trifluoromethyl)spiro[3a,9-dihydro-3H-pyrrolo[2,1-b][1,3]benzoxazine-2,1'-cyclopentane]-1-one?
(2S,3'R)-3-methyl-3'-[(3S,4S)-3-methyl-4-(4-methyl-1,3-dioxetan-2-yl)piperidin-1-yl]-7-(trifluoromethyl)spiro[3a,9-dihydro-3H-pyrrolo[2,1-b][1,3]benzoxazine-2,1'-cyclopentane]-1-one has a molecular weight of 494.55 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3'R)-3-methyl-3'-[(3S,4S)-3-methyl-4-(4-methyl-1,3-dioxetan-2-yl)piperidin-1-yl]-7-(trifluoromethyl)spiro[3a,9-dihydro-3H-pyrrolo[2,1-b][1,3]benzoxazine-2,1'-cyclopentane]-1-one is sourced from PubChem (CID 70903515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).