(2S,3R,4R,5S)-1-[[(3R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

C18H25N3O5 — CID 157039660

IUPAC(2S,3R,4R,5S)-1-[[(3R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1C[C@H]1CCN(c2nc3ccccc3o2)C1
InChIInChI=1S/C18H25N3O5/c22-10-13-16(24)17(25)14(23)9-21(13)8-11-5-6-20(7-11)18-19-12-3-1-2-4-15(12)26-18/h1-4,11,13-14,16-17,22-25H,5-10H2/t11-,13-,14-,16+,17+/m0/s1
InChIKeyBBQFZGFFBRKQOD-UMCUTINXSA-N
MW363.41 g/mol
LogP-0.59
Rot. Bonds4

About (2S,3R,4R,5S)-1-[[(3R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

(2S,3R,4R,5S)-1-[[(3R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 157039660) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is (2S,3R,4R,5S)-1-[[(3R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-1-[[(3R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID157039660
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Name(2S,3R,4R,5S)-1-[[(3R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1C[C@H]1CCN(c2nc3ccccc3o2)C1
InChIInChI=1S/C18H25N3O5/c22-10-13-16(24)17(25)14(23)9-21(13)8-11-5-6-20(7-11)18-19-12-3-1-2-4-15(12)26-18/h1-4,11,13-14,16-17,22-25H,5-10H2/t11-,13-,14-,16+,17+/m0/s1
InChIKeyBBQFZGFFBRKQOD-UMCUTINXSA-N
XLogP-0.59
TPSA113.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S,3R,4R,5S)-1-[[(3R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol with MolForge

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Related Compounds

[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]methanol
CID 62371883
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[(1-phenylpiperidin-4-yl)methyl]piperidine-3,4,5-triol
CID 157039541
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039631
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039844
1-(1,3-benzoxazol-2-yl)pyrrolidine-3,4-diol
CID 106673452
tert-butyl N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]methyl]carbamate
CID 71632456
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]butanamide
CID 121109371
1-(1,3-benzoxazol-2-yl)-N-(cyclopropylmethyl)piperidin-4-amine
CID 115307563
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-1-bromomethanesulfonamide
CID 121108440
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-(2-methylpropyl)oxamide
CID 121107967
N-[[1-(1,3-benzoxazol-2-yl)piperidin-3-yl]methyl]cyclopropanamine
CID 62586348
2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-1,3-benzoxazole
CID 95316634

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-1-[[(3R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S)-1-[[(3R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 157039660) is (2S,3R,4R,5S)-1-[[(3R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S)-1-[[(3R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S)-1-[[(3R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1C[C@H]1CCN(c2nc3ccccc3o2)C1.
What is the InChIKey of (2S,3R,4R,5S)-1-[[(3R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is BBQFZGFFBRKQOD-UMCUTINXSA-N. The full InChI is InChI=1S/C18H25N3O5/c22-10-13-16(24)17(25)14(23)9-21(13)8-11-5-6-20(7-11)18-19-12-3-1-2-4-15(12)26-18/h1-4,11,13-14,16-17,22-25H,5-10H2/t11-,13-,14-,16+,17+/m0/s1.
What are the key properties of (2S,3R,4R,5S)-1-[[(3R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
(2S,3R,4R,5S)-1-[[(3R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 363.41 g/mol, XLogP of -0.59, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-1-[[(3R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 157039660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).