(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'}

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Related Compounds

[1-(2-cyanoacetyl)pyrrolidin-3-yl]carbamic acid
CID 118077504
N-[(3R)-1-cyanopyrrolidin-3-yl]-3-phenylpyrrolidine-1-carboxamide
CID 122590666
N-(1-cyanopyrrolidin-3-yl)-5-phenylpyrimidine-2-carboxamide
CID 122590469
N-(1-cyanopyrrolidin-3-yl)-3-phenyl-1H-pyrazole-5-carboxamide
CID 122590866
N-(1-cyanopyrrolidin-3-yl)-2-phenylmorpholine-4-carboxamide
CID 134363678
N-(1-cyanopyrrolidin-3-yl)-1-phenylpyrazole-3-carboxamide
CID 134363588
3-chloro-N-(1-cyanopyrrolidin-3-yl)-4-phenylbenzamide
CID 175084708
N-(1-cyanopyrrolidin-3-yl)-3-methoxy-3-phenylazetidine-1-carboxamide
CID 122590683
N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(3,5-dimethyl-1,2-oxazol-4-yl)benzamide
CID 162678154
N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(5-methyl-1H-pyrazol-4-yl)pyrrolidine-1-carboxamide
CID 139451895
[(3R)-1-prop-2-enoylpyrrolidin-3-yl]carbamic acid
CID 155344249
[(3R)-1-methylpiperidin-3-yl]carbamic acid
CID 175691082

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).