(3-carboxyoxyaziridin-2-yl) hydrogen carbonate

C4H5NO6 — CID 22994594

IUPAC(3-carboxyoxyaziridin-2-yl) hydrogen carbonate
SMILESO=C(O)OC1NC1OC(=O)O
InChIInChI=1S/C4H5NO6/c6-3(7)10-1-2(5-1)11-4(8)9/h1-2,5H,(H,6,7)(H,8,9)
InChIKeyMJYHNYVKVALDDW-UHFFFAOYSA-N
MW163.08 g/mol
LogP-0.37
Rot. Bonds2

About (3-carboxyoxyaziridin-2-yl) hydrogen carbonate

(3-carboxyoxyaziridin-2-yl) hydrogen carbonate (PubChem CID 22994594) has the molecular formula C4H5NO6 and a molecular weight of 163.08 g/mol. Its IUPAC name is (3-carboxyoxyaziridin-2-yl) hydrogen carbonate.

Molecular Properties

Compound Name(3-carboxyoxyaziridin-2-yl) hydrogen carbonate
PubChem CID22994594
Molecular FormulaC4H5NO6
Molecular Weight163.08 g/mol
Exact Mass163.01
IUPAC Name(3-carboxyoxyaziridin-2-yl) hydrogen carbonate
SMILESO=C(O)OC1NC1OC(=O)O
InChIInChI=1S/C4H5NO6/c6-3(7)10-1-2(5-1)11-4(8)9/h1-2,5H,(H,6,7)(H,8,9)
InChIKeyMJYHNYVKVALDDW-UHFFFAOYSA-N
XLogP-0.37
TPSA115.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.08
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R)-3-carboxyoxyoxiran-2-yl] hydrogen carbonate
CID 88598950
3-azabicyclo[3.1.0]hexan-6-yl hydrogen carbonate
CID 140536555
[(1S,2S)-2-carboxyoxy-3-methylidenecyclopropyl] hydrogen carbonate
CID 67756815
(4,5,8-tricarboxyoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl) hydrogen carbonate
CID 89439908
[(1S,2R)-2-carboxyoxycyclohexyl] hydrogen carbonate
CID 57178626
[(1R,2R)-2-carboxyoxycyclopentyl] hydrogen carbonate
CID 66838370
(3-carboxyoxy-2,2-dimethylcyclopropyl) hydrogen carbonate;3,3-dimethylcyclopropane-1,2-dicarboxylic acid
CID 70525021
[(3S)-pyrazolidin-3-yl] hydrogen carbonate
CID 70272128
cycloheptyl hydrogen carbonate
CID 23179405
[2-(2-carboxyoxypiperidin-3-yl)-2-oxoethyl]phosphonic acid
CID 23174883
azane;cyclohexyl hydrogen carbonate
CID 67723937
(3-carboxyoxy-2-bicyclo[2.2.2]oct-5-enyl) hydrogen carbonate
CID 22362113

Frequently Asked Questions

What is the IUPAC name of (3-carboxyoxyaziridin-2-yl) hydrogen carbonate?
The IUPAC name of (3-carboxyoxyaziridin-2-yl) hydrogen carbonate (CID 22994594) is (3-carboxyoxyaziridin-2-yl) hydrogen carbonate.
What is the SMILES notation for (3-carboxyoxyaziridin-2-yl) hydrogen carbonate?
The canonical SMILES for (3-carboxyoxyaziridin-2-yl) hydrogen carbonate is O=C(O)OC1NC1OC(=O)O.
What is the InChIKey of (3-carboxyoxyaziridin-2-yl) hydrogen carbonate?
The InChIKey is MJYHNYVKVALDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO6/c6-3(7)10-1-2(5-1)11-4(8)9/h1-2,5H,(H,6,7)(H,8,9).
What are the key properties of (3-carboxyoxyaziridin-2-yl) hydrogen carbonate?
(3-carboxyoxyaziridin-2-yl) hydrogen carbonate has a molecular weight of 163.08 g/mol, XLogP of -0.37, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxyoxyaziridin-2-yl) hydrogen carbonate is sourced from PubChem (CID 22994594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).