[cyano(hydroxy)methyl] pyrrolidine-1-carboxylate

C7H10N2O3 — CID 177108036

IUPAC[cyano(hydroxy)methyl] pyrrolidine-1-carboxylate
SMILESN#CC(O)OC(=O)N1CCCC1
InChIInChI=1S/C7H10N2O3/c8-5-6(10)12-7(11)9-3-1-2-4-9/h6,10H,1-4H2
InChIKeyYORCIUBCTVQEHE-UHFFFAOYSA-N
MW170.17 g/mol
LogP0.06
Rot. Bonds1

About [cyano(hydroxy)methyl] pyrrolidine-1-carboxylate

[cyano(hydroxy)methyl] pyrrolidine-1-carboxylate (PubChem CID 177108036) has the molecular formula C7H10N2O3 and a molecular weight of 170.17 g/mol. Its IUPAC name is [cyano(hydroxy)methyl] pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[cyano(hydroxy)methyl] pyrrolidine-1-carboxylate
PubChem CID177108036
Molecular FormulaC7H10N2O3
Molecular Weight170.17 g/mol
Exact Mass170.07
IUPAC Name[cyano(hydroxy)methyl] pyrrolidine-1-carboxylate
SMILESN#CC(O)OC(=O)N1CCCC1
InChIInChI=1S/C7H10N2O3/c8-5-6(10)12-7(11)9-3-1-2-4-9/h6,10H,1-4H2
InChIKeyYORCIUBCTVQEHE-UHFFFAOYSA-N
XLogP0.06
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [cyano(hydroxy)methyl] pyrrolidine-1-carboxylate?
The IUPAC name of [cyano(hydroxy)methyl] pyrrolidine-1-carboxylate (CID 177108036) is [cyano(hydroxy)methyl] pyrrolidine-1-carboxylate.
What is the SMILES notation for [cyano(hydroxy)methyl] pyrrolidine-1-carboxylate?
The canonical SMILES for [cyano(hydroxy)methyl] pyrrolidine-1-carboxylate is N#CC(O)OC(=O)N1CCCC1.
What is the InChIKey of [cyano(hydroxy)methyl] pyrrolidine-1-carboxylate?
The InChIKey is YORCIUBCTVQEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3/c8-5-6(10)12-7(11)9-3-1-2-4-9/h6,10H,1-4H2.
What are the key properties of [cyano(hydroxy)methyl] pyrrolidine-1-carboxylate?
[cyano(hydroxy)methyl] pyrrolidine-1-carboxylate has a molecular weight of 170.17 g/mol, XLogP of 0.06, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano(hydroxy)methyl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 177108036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).