(2S)-1-acetyl-N'-hydroxypyrrolidine-2-carboximidamide

C7H13N3O2 — CID 118359427

IUPAC(2S)-1-acetyl-N'-hydroxypyrrolidine-2-carboximidamide
SMILESCC(=O)N1CCC[C@H]1C(N)=NO
InChIInChI=1S/C7H13N3O2/c1-5(11)10-4-2-3-6(10)7(8)9-12/h6,12H,2-4H2,1H3,(H2,8,9)/t6-/m0/s1
InChIKeyPOLYVALUQPHCGG-LURJTMIESA-N
MW171.20 g/mol
LogP-0.26
Rot. Bonds1

About (2S)-1-acetyl-N'-hydroxypyrrolidine-2-carboximidamide

(2S)-1-acetyl-N'-hydroxypyrrolidine-2-carboximidamide (PubChem CID 118359427) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is (2S)-1-acetyl-N'-hydroxypyrrolidine-2-carboximidamide.

Molecular Properties

Compound Name(2S)-1-acetyl-N'-hydroxypyrrolidine-2-carboximidamide
PubChem CID118359427
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC Name(2S)-1-acetyl-N'-hydroxypyrrolidine-2-carboximidamide
SMILESCC(=O)N1CCC[C@H]1C(N)=NO
InChIInChI=1S/C7H13N3O2/c1-5(11)10-4-2-3-6(10)7(8)9-12/h6,12H,2-4H2,1H3,(H2,8,9)/t6-/m0/s1
InChIKeyPOLYVALUQPHCGG-LURJTMIESA-N
XLogP-0.26
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-acetyl-N'-hydroxypyrrolidine-2-carboximidamide?
The IUPAC name of (2S)-1-acetyl-N'-hydroxypyrrolidine-2-carboximidamide (CID 118359427) is (2S)-1-acetyl-N'-hydroxypyrrolidine-2-carboximidamide.
What is the SMILES notation for (2S)-1-acetyl-N'-hydroxypyrrolidine-2-carboximidamide?
The canonical SMILES for (2S)-1-acetyl-N'-hydroxypyrrolidine-2-carboximidamide is CC(=O)N1CCC[C@H]1C(N)=NO.
What is the InChIKey of (2S)-1-acetyl-N'-hydroxypyrrolidine-2-carboximidamide?
The InChIKey is POLYVALUQPHCGG-LURJTMIESA-N. The full InChI is InChI=1S/C7H13N3O2/c1-5(11)10-4-2-3-6(10)7(8)9-12/h6,12H,2-4H2,1H3,(H2,8,9)/t6-/m0/s1.
What are the key properties of (2S)-1-acetyl-N'-hydroxypyrrolidine-2-carboximidamide?
(2S)-1-acetyl-N'-hydroxypyrrolidine-2-carboximidamide has a molecular weight of 171.20 g/mol, XLogP of -0.26, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-acetyl-N'-hydroxypyrrolidine-2-carboximidamide is sourced from PubChem (CID 118359427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).