(1-cyanopyrrolidin-3-yl)carbamic acid

C6H9N3O2 — CID 91325257

IUPAC(1-cyanopyrrolidin-3-yl)carbamic acid
SMILESN#CN1CCC(NC(=O)O)C1
InChIInChI=1S/C6H9N3O2/c7-4-9-2-1-5(3-9)8-6(10)11/h5,8H,1-3H2,(H,10,11)
InChIKeyLCXHOFBOJGJPAR-UHFFFAOYSA-N
MW155.16 g/mol
LogP-0.19
Rot. Bonds1

About (1-cyanopyrrolidin-3-yl)carbamic acid

(1-cyanopyrrolidin-3-yl)carbamic acid (PubChem CID 91325257) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is (1-cyanopyrrolidin-3-yl)carbamic acid.

Molecular Properties

Compound Name(1-cyanopyrrolidin-3-yl)carbamic acid
PubChem CID91325257
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Name(1-cyanopyrrolidin-3-yl)carbamic acid
SMILESN#CN1CCC(NC(=O)O)C1
InChIInChI=1S/C6H9N3O2/c7-4-9-2-1-5(3-9)8-6(10)11/h5,8H,1-3H2,(H,10,11)
InChIKeyLCXHOFBOJGJPAR-UHFFFAOYSA-N
XLogP-0.19
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze (1-cyanopyrrolidin-3-yl)carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-cyanopyrrolidin-3-yl)carbamic acid?
The IUPAC name of (1-cyanopyrrolidin-3-yl)carbamic acid (CID 91325257) is (1-cyanopyrrolidin-3-yl)carbamic acid.
What is the SMILES notation for (1-cyanopyrrolidin-3-yl)carbamic acid?
The canonical SMILES for (1-cyanopyrrolidin-3-yl)carbamic acid is N#CN1CCC(NC(=O)O)C1.
What is the InChIKey of (1-cyanopyrrolidin-3-yl)carbamic acid?
The InChIKey is LCXHOFBOJGJPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2/c7-4-9-2-1-5(3-9)8-6(10)11/h5,8H,1-3H2,(H,10,11).
What are the key properties of (1-cyanopyrrolidin-3-yl)carbamic acid?
(1-cyanopyrrolidin-3-yl)carbamic acid has a molecular weight of 155.16 g/mol, XLogP of -0.19, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyanopyrrolidin-3-yl)carbamic acid is sourced from PubChem (CID 91325257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).