(2S)-2-[(2S,3S,4S)-1-benzyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol

C26H43NO5 — CID 135017290

IUPAC(2S)-2-[(2S,3S,4S)-1-benzyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
SMILESCC(C)(C)O[C@H]1[C@H]([C@@H](CO)[C@H]2COC(C)(C)O2)N(Cc2ccccc2)C[C@@H]1OC(C)(C)C
InChIInChI=1S/C26H43NO5/c1-24(2,3)30-20-15-27(14-18-12-10-9-11-13-18)22(23(20)32-25(4,5)6)19(16-28)21-17-29-26(7,8)31-21/h9-13,19-23,28H,14-17H2,1-8H3/t19-,20-,21+,22-,23+/m0/s1
InChIKeyCYOSYUZZWCWVMZ-USWKJHDZSA-N
MW449.63 g/mol
LogP4.00
Rot. Bonds7

About (2S)-2-[(2S,3S,4S)-1-benzyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol

(2S)-2-[(2S,3S,4S)-1-benzyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol (PubChem CID 135017290) has the molecular formula C26H43NO5 and a molecular weight of 449.63 g/mol. Its IUPAC name is (2S)-2-[(2S,3S,4S)-1-benzyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol.

Molecular Properties

Compound Name(2S)-2-[(2S,3S,4S)-1-benzyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
PubChem CID135017290
Molecular FormulaC26H43NO5
Molecular Weight449.63 g/mol
Exact Mass449.31
IUPAC Name(2S)-2-[(2S,3S,4S)-1-benzyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
SMILESCC(C)(C)O[C@H]1[C@H]([C@@H](CO)[C@H]2COC(C)(C)O2)N(Cc2ccccc2)C[C@@H]1OC(C)(C)C
InChIInChI=1S/C26H43NO5/c1-24(2,3)30-20-15-27(14-18-12-10-9-11-13-18)22(23(20)32-25(4,5)6)19(16-28)21-17-29-26(7,8)31-21/h9-13,19-23,28H,14-17H2,1-8H3/t19-,20-,21+,22-,23+/m0/s1
InChIKeyCYOSYUZZWCWVMZ-USWKJHDZSA-N
XLogP4.00
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.63
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(2S,3S,4S)-1-benzyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S,3S,4S)-1-benzyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
The IUPAC name of (2S)-2-[(2S,3S,4S)-1-benzyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol (CID 135017290) is (2S)-2-[(2S,3S,4S)-1-benzyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol.
What is the SMILES notation for (2S)-2-[(2S,3S,4S)-1-benzyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
The canonical SMILES for (2S)-2-[(2S,3S,4S)-1-benzyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol is CC(C)(C)O[C@H]1[C@H]([C@@H](CO)[C@H]2COC(C)(C)O2)N(Cc2ccccc2)C[C@@H]1OC(C)(C)C.
What is the InChIKey of (2S)-2-[(2S,3S,4S)-1-benzyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
The InChIKey is CYOSYUZZWCWVMZ-USWKJHDZSA-N. The full InChI is InChI=1S/C26H43NO5/c1-24(2,3)30-20-15-27(14-18-12-10-9-11-13-18)22(23(20)32-25(4,5)6)19(16-28)21-17-29-26(7,8)31-21/h9-13,19-23,28H,14-17H2,1-8H3/t19-,20-,21+,22-,23+/m0/s1.
What are the key properties of (2S)-2-[(2S,3S,4S)-1-benzyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
(2S)-2-[(2S,3S,4S)-1-benzyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol has a molecular weight of 449.63 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S,3S,4S)-1-benzyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol is sourced from PubChem (CID 135017290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).