2-azido-1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]ethanone

C7H12N4O2 — CID 129498132

IUPAC2-azido-1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILES[N-]=[N+]=NCC(=O)N1CC[C@@H](CO)C1
InChIInChI=1S/C7H12N4O2/c8-10-9-3-7(13)11-2-1-6(4-11)5-12/h6,12H,1-5H2/t6-/m1/s1
InChIKeyOYBYLYGOYGXMHW-ZCFIWIBFSA-N
MW184.20 g/mol
LogP0.14
Rot. Bonds3

About 2-azido-1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]ethanone

2-azido-1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 129498132) has the molecular formula C7H12N4O2 and a molecular weight of 184.20 g/mol. Its IUPAC name is 2-azido-1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-azido-1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID129498132
Molecular FormulaC7H12N4O2
Molecular Weight184.20 g/mol
Exact Mass184.10
IUPAC Name2-azido-1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILES[N-]=[N+]=NCC(=O)N1CC[C@@H](CO)C1
InChIInChI=1S/C7H12N4O2/c8-10-9-3-7(13)11-2-1-6(4-11)5-12/h6,12H,1-5H2/t6-/m1/s1
InChIKeyOYBYLYGOYGXMHW-ZCFIWIBFSA-N
XLogP0.14
TPSA89.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-azido-1-[(3R)-3-(ethoxymethyl)pyrrolidin-1-yl]ethanone
CID 129498117
2-azido-1-(3-hydroxypiperidin-1-yl)ethanone
CID 121201262
2-azido-1-[(3S)-3-(difluoromethyl)piperidin-1-yl]ethanone
CID 129497274
4-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 129393375
3-chloro-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 112624806
1-(2-azidoacetyl)piperidine-4-carbohydrazide
CID 115465829
1-[3-(hydroxymethyl)pyrrolidin-1-yl]hexan-1-one
CID 62371123
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpentan-1-one
CID 114875391
ethane;2-(4-ethylpiperidin-1-yl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 156799298
[3-(hydroxymethyl)pyrrolidin-1-yl]-(2,3,4,5,6-pentamethylphenyl)methanone
CID 62370587
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 112625056
3-(hydroxymethyl)-N-propylpyrrolidine-1-carboxamide
CID 62371161

Frequently Asked Questions

What is the IUPAC name of 2-azido-1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-azido-1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]ethanone (CID 129498132) is 2-azido-1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-azido-1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-azido-1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]ethanone is [N-]=[N+]=NCC(=O)N1CC[C@@H](CO)C1.
What is the InChIKey of 2-azido-1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is OYBYLYGOYGXMHW-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H12N4O2/c8-10-9-3-7(13)11-2-1-6(4-11)5-12/h6,12H,1-5H2/t6-/m1/s1.
What are the key properties of 2-azido-1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
2-azido-1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 184.20 g/mol, XLogP of 0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 129498132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).