(2R,4S)-1-[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethyl]-2-(hydroxymethyl)piperidin-4-ol

C20H31NO5 — CID 16751307

IUPAC(2R,4S)-1-[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethyl]-2-(hydroxymethyl)piperidin-4-ol
SMILESCC1(C)OC[C@@H]([C@H](CN2CC[C@H](O)C[C@@H]2CO)OCc2ccccc2)O1
InChIInChI=1S/C20H31NO5/c1-20(2)25-14-19(26-20)18(24-13-15-6-4-3-5-7-15)11-21-9-8-17(23)10-16(21)12-22/h3-7,16-19,22-23H,8-14H2,1-2H3/t16-,17+,18+,19+/m1/s1
InChIKeyYWQWJTZDGQILRZ-XWSJACJDSA-N
MW365.47 g/mol
LogP1.54
Rot. Bonds7

About (2R,4S)-1-[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethyl]-2-(hydroxymethyl)piperidin-4-ol

(2R,4S)-1-[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethyl]-2-(hydroxymethyl)piperidin-4-ol (PubChem CID 16751307) has the molecular formula C20H31NO5 and a molecular weight of 365.47 g/mol. Its IUPAC name is (2R,4S)-1-[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethyl]-2-(hydroxymethyl)piperidin-4-ol.

Molecular Properties

Compound Name(2R,4S)-1-[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethyl]-2-(hydroxymethyl)piperidin-4-ol
PubChem CID16751307
Molecular FormulaC20H31NO5
Molecular Weight365.47 g/mol
Exact Mass365.22
IUPAC Name(2R,4S)-1-[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethyl]-2-(hydroxymethyl)piperidin-4-ol
SMILESCC1(C)OC[C@@H]([C@H](CN2CC[C@H](O)C[C@@H]2CO)OCc2ccccc2)O1
InChIInChI=1S/C20H31NO5/c1-20(2)25-14-19(26-20)18(24-13-15-6-4-3-5-7-15)11-21-9-8-17(23)10-16(21)12-22/h3-7,16-19,22-23H,8-14H2,1-2H3/t16-,17+,18+,19+/m1/s1
InChIKeyYWQWJTZDGQILRZ-XWSJACJDSA-N
XLogP1.54
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-2,2-dimethyl-4-[(1S)-1-phenylmethoxybut-3-ynyl]-1,3-dioxolane
CID 146166797
(2S,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3,4-tris(phenylmethoxy)butan-1-ol
CID 15385583
(4R)-2,2-dimethyl-4-[(1S,2R)-2-[(2R)-oxiran-2-yl]-1,2-bis(phenylmethoxy)ethyl]-1,3-dioxolane
CID 102375766
(3S)-1-(4-chlorophenyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxypropan-1-one
CID 102361867
(4R)-2,2-dimethyl-4-[(E,1R)-2-methyl-1-phenylmethoxybut-2-enyl]-1,3-dioxolane
CID 15311099
(2R,3S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-3-phenylmethoxybutan-1-ol
CID 10517901
(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyacetaldehyde
CID 10729339
(3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(4-methoxyphenyl)methoxy]propan-1-ol
CID 11185547
(2R,4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutane-1,2-diol
CID 11461711
(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-methoxy-N-methyl-2-phenylmethoxyacetamide
CID 101470087
(4S)-4-[(1R)-1-fluoro-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolane
CID 140879278
1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutane-1,2-diol
CID 140772444

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethyl]-2-(hydroxymethyl)piperidin-4-ol?
The IUPAC name of (2R,4S)-1-[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethyl]-2-(hydroxymethyl)piperidin-4-ol (CID 16751307) is (2R,4S)-1-[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethyl]-2-(hydroxymethyl)piperidin-4-ol.
What is the SMILES notation for (2R,4S)-1-[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethyl]-2-(hydroxymethyl)piperidin-4-ol?
The canonical SMILES for (2R,4S)-1-[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethyl]-2-(hydroxymethyl)piperidin-4-ol is CC1(C)OC[C@@H]([C@H](CN2CC[C@H](O)C[C@@H]2CO)OCc2ccccc2)O1.
What is the InChIKey of (2R,4S)-1-[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethyl]-2-(hydroxymethyl)piperidin-4-ol?
The InChIKey is YWQWJTZDGQILRZ-XWSJACJDSA-N. The full InChI is InChI=1S/C20H31NO5/c1-20(2)25-14-19(26-20)18(24-13-15-6-4-3-5-7-15)11-21-9-8-17(23)10-16(21)12-22/h3-7,16-19,22-23H,8-14H2,1-2H3/t16-,17+,18+,19+/m1/s1.
What are the key properties of (2R,4S)-1-[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethyl]-2-(hydroxymethyl)piperidin-4-ol?
(2R,4S)-1-[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethyl]-2-(hydroxymethyl)piperidin-4-ol has a molecular weight of 365.47 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethyl]-2-(hydroxymethyl)piperidin-4-ol is sourced from PubChem (CID 16751307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).