(2S,3S,4R)-1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolidine-3,4-diol

C16H23NO4 — CID 134969948

IUPAC(2S,3S,4R)-1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolidine-3,4-diol
SMILESCC1(C)OCC([C@@H]2[C@H](O)[C@H](O)CN2Cc2ccccc2)O1
InChIInChI=1S/C16H23NO4/c1-16(2)20-10-13(21-16)14-15(19)12(18)9-17(14)8-11-6-4-3-5-7-11/h3-7,12-15,18-19H,8-10H2,1-2H3/t12-,13?,14-,15-/m1/s1
InChIKeyKRWBOCXQSGVSIC-RNLVXLIHSA-N
MW293.36 g/mol
LogP0.74
Rot. Bonds3

About (2S,3S,4R)-1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolidine-3,4-diol

(2S,3S,4R)-1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolidine-3,4-diol (PubChem CID 134969948) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (2S,3S,4R)-1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R)-1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolidine-3,4-diol
PubChem CID134969948
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(2S,3S,4R)-1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolidine-3,4-diol
SMILESCC1(C)OCC([C@@H]2[C@H](O)[C@H](O)CN2Cc2ccccc2)O1
InChIInChI=1S/C16H23NO4/c1-16(2)20-10-13(21-16)14-15(19)12(18)9-17(14)8-11-6-4-3-5-7-11/h3-7,12-15,18-19H,8-10H2,1-2H3/t12-,13?,14-,15-/m1/s1
InChIKeyKRWBOCXQSGVSIC-RNLVXLIHSA-N
XLogP0.74
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol
CID 28961248
(2R,3R,4S)-1-benzyl-2-[[(Z)-octadec-9-enoxy]methyl]pyrrolidine-3,4-diol
CID 44238158
3,4-Pyrrolidinediol, 2-(1,2-dihydroxyethyl)-1-(phenylmethyl)-, (2S-(22alpha(R*),3beta,4beta))-
CID 451999
N-Benzyl-1,4-dideoxy-1,4-imino-D-ribitol
CID 452007
N-Benzyl-1,4-dideoxy-1,4-imino-L-ribitol
CID 452010
N-Benzyl-1,4-dideoxy-1,4-imino-D-glucitol
CID 451995
N-Benzyl-1,4-dideoxy-1,4-imino-D-allitol
CID 452014
(2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol
CID 28961840
(2S,3R,4S)-1-benzyl-2-(hydroxymethyl)pyrrolidine-3,4-diol
CID 44606291
[(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol
CID 10858312
(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-ol
CID 11221002
(4aS,6S,7R,7aS)-1-benzyl-6-(hydroxymethyl)-4a-methoxy-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxazin-7-ol
CID 60145834

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolidine-3,4-diol?
The IUPAC name of (2S,3S,4R)-1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolidine-3,4-diol (CID 134969948) is (2S,3S,4R)-1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolidine-3,4-diol.
What is the SMILES notation for (2S,3S,4R)-1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolidine-3,4-diol?
The canonical SMILES for (2S,3S,4R)-1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolidine-3,4-diol is CC1(C)OCC([C@@H]2[C@H](O)[C@H](O)CN2Cc2ccccc2)O1.
What is the InChIKey of (2S,3S,4R)-1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolidine-3,4-diol?
The InChIKey is KRWBOCXQSGVSIC-RNLVXLIHSA-N. The full InChI is InChI=1S/C16H23NO4/c1-16(2)20-10-13(21-16)14-15(19)12(18)9-17(14)8-11-6-4-3-5-7-11/h3-7,12-15,18-19H,8-10H2,1-2H3/t12-,13?,14-,15-/m1/s1.
What are the key properties of (2S,3S,4R)-1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolidine-3,4-diol?
(2S,3S,4R)-1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolidine-3,4-diol has a molecular weight of 293.36 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolidine-3,4-diol is sourced from PubChem (CID 134969948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).