[4-azido-1-benzyl-3-(hydroxymethyl)pyrrolidin-3-yl]methanol

C13H18N4O2 — CID 139788187

IUPAC[4-azido-1-benzyl-3-(hydroxymethyl)pyrrolidin-3-yl]methanol
SMILES[N-]=[N+]=NC1CN(Cc2ccccc2)CC1(CO)CO
InChIInChI=1S/C13H18N4O2/c14-16-15-12-7-17(8-13(12,9-18)10-19)6-11-4-2-1-3-5-11/h1-5,12,18-19H,6-10H2
InChIKeyNIOQBETVBZPDHG-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.15
Rot. Bonds5

About [4-azido-1-benzyl-3-(hydroxymethyl)pyrrolidin-3-yl]methanol

[4-azido-1-benzyl-3-(hydroxymethyl)pyrrolidin-3-yl]methanol (PubChem CID 139788187) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is [4-azido-1-benzyl-3-(hydroxymethyl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[4-azido-1-benzyl-3-(hydroxymethyl)pyrrolidin-3-yl]methanol
PubChem CID139788187
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name[4-azido-1-benzyl-3-(hydroxymethyl)pyrrolidin-3-yl]methanol
SMILES[N-]=[N+]=NC1CN(Cc2ccccc2)CC1(CO)CO
InChIInChI=1S/C13H18N4O2/c14-16-15-12-7-17(8-13(12,9-18)10-19)6-11-4-2-1-3-5-11/h1-5,12,18-19H,6-10H2
InChIKeyNIOQBETVBZPDHG-UHFFFAOYSA-N
XLogP1.15
TPSA92.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

7-azido-5-benzyl-5-azaspiro[2.4]heptane
CID 139332390
(5S)-5-azido-7-benzyl-2-oxa-7-azaspiro[3.4]octane
CID 97305426
4-azido-1-benzylpyrrolidin-3-ol
CID 14612532
4-azido-1-benzylpiperidin-3-ol
CID 76766265
(3R)-3-azido-1-benzylpiperidine
CID 130647613
[1-benzyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol
CID 72620554
5-benzyl-5-azaspiro[2.4]heptan-7-ol
CID 58452923
(4aS,5R,6R,7R)-6-azido-2-benzyl-7-methyl-1,3,4,5,6,7a-hexahydrocyclopenta[c]pyridine-4a,5,7-triol
CID 10757912
[1-benzyl-4-(hydroxymethyl)-4-methylpyrrolidin-3-yl]methanol
CID 130151390
(3S,5R)-1-benzyl-3,5-dimethylpiperidine-4,4-diol
CID 143088563
(1-benzyl-3-fluoroazetidin-3-yl)methanol
CID 146012965
(1R,4R,5R)-5-azido-2-benzyl-2-azabicyclo[2.1.1]hexane
CID 44519573

Frequently Asked Questions

What is the IUPAC name of [4-azido-1-benzyl-3-(hydroxymethyl)pyrrolidin-3-yl]methanol?
The IUPAC name of [4-azido-1-benzyl-3-(hydroxymethyl)pyrrolidin-3-yl]methanol (CID 139788187) is [4-azido-1-benzyl-3-(hydroxymethyl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for [4-azido-1-benzyl-3-(hydroxymethyl)pyrrolidin-3-yl]methanol?
The canonical SMILES for [4-azido-1-benzyl-3-(hydroxymethyl)pyrrolidin-3-yl]methanol is [N-]=[N+]=NC1CN(Cc2ccccc2)CC1(CO)CO.
What is the InChIKey of [4-azido-1-benzyl-3-(hydroxymethyl)pyrrolidin-3-yl]methanol?
The InChIKey is NIOQBETVBZPDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c14-16-15-12-7-17(8-13(12,9-18)10-19)6-11-4-2-1-3-5-11/h1-5,12,18-19H,6-10H2.
What are the key properties of [4-azido-1-benzyl-3-(hydroxymethyl)pyrrolidin-3-yl]methanol?
[4-azido-1-benzyl-3-(hydroxymethyl)pyrrolidin-3-yl]methanol has a molecular weight of 262.31 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-azido-1-benzyl-3-(hydroxymethyl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 139788187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).