carboxy pyrrolidin-2-yl carbonate

C6H9NO5 — CID 129113549

IUPACcarboxy pyrrolidin-2-yl carbonate
SMILESO=C(O)OC(=O)OC1CCCN1
InChIInChI=1S/C6H9NO5/c8-5(9)12-6(10)11-4-2-1-3-7-4/h4,7H,1-3H2,(H,8,9)
InChIKeyKRLGWBPAICPLRT-UHFFFAOYSA-N
MW175.14 g/mol
LogP0.53
Rot. Bonds1

About carboxy pyrrolidin-2-yl carbonate

carboxy pyrrolidin-2-yl carbonate (PubChem CID 129113549) has the molecular formula C6H9NO5 and a molecular weight of 175.14 g/mol. Its IUPAC name is carboxy pyrrolidin-2-yl carbonate.

Molecular Properties

Compound Namecarboxy pyrrolidin-2-yl carbonate
PubChem CID129113549
Molecular FormulaC6H9NO5
Molecular Weight175.14 g/mol
Exact Mass175.05
IUPAC Namecarboxy pyrrolidin-2-yl carbonate
SMILESO=C(O)OC(=O)OC1CCCN1
InChIInChI=1S/C6H9NO5/c8-5(9)12-6(10)11-4-2-1-3-7-4/h4,7H,1-3H2,(H,8,9)
InChIKeyKRLGWBPAICPLRT-UHFFFAOYSA-N
XLogP0.53
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.14
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carboxy pyrrolidin-2-yl carbonate?
The IUPAC name of carboxy pyrrolidin-2-yl carbonate (CID 129113549) is carboxy pyrrolidin-2-yl carbonate.
What is the SMILES notation for carboxy pyrrolidin-2-yl carbonate?
The canonical SMILES for carboxy pyrrolidin-2-yl carbonate is O=C(O)OC(=O)OC1CCCN1.
What is the InChIKey of carboxy pyrrolidin-2-yl carbonate?
The InChIKey is KRLGWBPAICPLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO5/c8-5(9)12-6(10)11-4-2-1-3-7-4/h4,7H,1-3H2,(H,8,9).
What are the key properties of carboxy pyrrolidin-2-yl carbonate?
carboxy pyrrolidin-2-yl carbonate has a molecular weight of 175.14 g/mol, XLogP of 0.53, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy pyrrolidin-2-yl carbonate is sourced from PubChem (CID 129113549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).