(5S)-5-[(2S)-1-[(2R)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpiperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one

C23H30F2N2O6 — CID 67333808

IUPAC(5S)-5-[(2S)-1-[(2R)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpiperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one
SMILESCC(C)C[C@H](C(=O)N1CCN(c2ccc3c(c2)OC(F)(F)O3)C[C@H]1C)[C@@H]1OC(C)(C)OC1=O
InChIInChI=1S/C23H30F2N2O6/c1-13(2)10-16(19-21(29)33-22(4,5)32-19)20(28)27-9-8-26(12-14(27)3)15-6-7-17-18(11-15)31-23(24,25)30-17/h6-7,11,13-14,16,19H,8-10,12H2,1-5H3/t14-,16+,19+/m1/s1
InChIKeyWFWRPTRKKGFBKR-ALKREAHSSA-N
MW468.50 g/mol
LogP3.39
Rot. Bonds5

About (5S)-5-[(2S)-1-[(2R)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpiperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one

(5S)-5-[(2S)-1-[(2R)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpiperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one (PubChem CID 67333808) has the molecular formula C23H30F2N2O6 and a molecular weight of 468.50 g/mol. Its IUPAC name is (5S)-5-[(2S)-1-[(2R)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpiperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one.

Molecular Properties

Compound Name(5S)-5-[(2S)-1-[(2R)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpiperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one
PubChem CID67333808
Molecular FormulaC23H30F2N2O6
Molecular Weight468.50 g/mol
Exact Mass468.21
IUPAC Name(5S)-5-[(2S)-1-[(2R)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpiperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one
SMILESCC(C)C[C@H](C(=O)N1CCN(c2ccc3c(c2)OC(F)(F)O3)C[C@H]1C)[C@@H]1OC(C)(C)OC1=O
InChIInChI=1S/C23H30F2N2O6/c1-13(2)10-16(19-21(29)33-22(4,5)32-19)20(28)27-9-8-26(12-14(27)3)15-6-7-17-18(11-15)31-23(24,25)30-17/h6-7,11,13-14,16,19H,8-10,12H2,1-5H3/t14-,16+,19+/m1/s1
InChIKeyWFWRPTRKKGFBKR-ALKREAHSSA-N
XLogP3.39
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylpiperazine
CID 64926368
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2-methylpropyl)piperazine
CID 64923799
(5S)-5-[5-[(2R)-4-(3-methoxyphenyl)-2-methylpiperazin-1-yl]-3-methyl-5-oxopentyl]-2,2-dimethyl-1,3-dioxolan-4-one
CID 67335418
(2S,3S)-3-[(2R)-4-(1-benzofuran-5-yl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
CID 11531502
1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolidine
CID 175743127
(2S,3S)-3-[(2R)-4-(4-chlorophenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
CID 11618194
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethyl-1,4-diazepane
CID 64943674
(2S,3S)-N,2-dihydroxy-3-[(2R)-4-(6-methoxynaphthalen-2-yl)-2-methylpiperazine-1-carbonyl]-5-methylhexanamide
CID 11597435
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethyl-3-methyl-1,4-diazepane
CID 64943675
(2R)-2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-N-[(1S)-2,2-dimethyl-1-(5-phenyl-1,2,4-oxadiazol-3-yl)propyl]-4-methylpentanamide
CID 67094553
N-butan-2-yl-4-(3-methylpiperidin-1-yl)pyridine-2-carboxamide
CID 109203312
5-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)-2,2-dimethyl-1,3-dioxane-4,6-dione;methane
CID 158592290

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2S)-1-[(2R)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpiperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one?
The IUPAC name of (5S)-5-[(2S)-1-[(2R)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpiperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one (CID 67333808) is (5S)-5-[(2S)-1-[(2R)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpiperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one.
What is the SMILES notation for (5S)-5-[(2S)-1-[(2R)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpiperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one?
The canonical SMILES for (5S)-5-[(2S)-1-[(2R)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpiperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one is CC(C)C[C@H](C(=O)N1CCN(c2ccc3c(c2)OC(F)(F)O3)C[C@H]1C)[C@@H]1OC(C)(C)OC1=O.
What is the InChIKey of (5S)-5-[(2S)-1-[(2R)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpiperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one?
The InChIKey is WFWRPTRKKGFBKR-ALKREAHSSA-N. The full InChI is InChI=1S/C23H30F2N2O6/c1-13(2)10-16(19-21(29)33-22(4,5)32-19)20(28)27-9-8-26(12-14(27)3)15-6-7-17-18(11-15)31-23(24,25)30-17/h6-7,11,13-14,16,19H,8-10,12H2,1-5H3/t14-,16+,19+/m1/s1.
What are the key properties of (5S)-5-[(2S)-1-[(2R)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpiperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one?
(5S)-5-[(2S)-1-[(2R)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpiperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one has a molecular weight of 468.50 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(2S)-1-[(2R)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpiperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one is sourced from PubChem (CID 67333808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).