(2S,4S)-4-fluoro-1-methylpyrrolidine-2-carbohydrazide

C6H12FN3O — CID 90180617

IUPAC(2S,4S)-4-fluoro-1-methylpyrrolidine-2-carbohydrazide
SMILESCN1C[C@@H](F)C[C@H]1C(=O)NN
InChIInChI=1S/C6H12FN3O/c1-10-3-4(7)2-5(10)6(11)9-8/h4-5H,2-3,8H2,1H3,(H,9,11)/t4-,5-/m0/s1
InChIKeyBBRBASJVCVMZMV-WHFBIAKZSA-N
MW161.18 g/mol
LogP-0.98
Rot. Bonds1

About (2S,4S)-4-fluoro-1-methylpyrrolidine-2-carbohydrazide

(2S,4S)-4-fluoro-1-methylpyrrolidine-2-carbohydrazide (PubChem CID 90180617) has the molecular formula C6H12FN3O and a molecular weight of 161.18 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-1-methylpyrrolidine-2-carbohydrazide.

Molecular Properties

Compound Name(2S,4S)-4-fluoro-1-methylpyrrolidine-2-carbohydrazide
PubChem CID90180617
Molecular FormulaC6H12FN3O
Molecular Weight161.18 g/mol
Exact Mass161.10
IUPAC Name(2S,4S)-4-fluoro-1-methylpyrrolidine-2-carbohydrazide
SMILESCN1C[C@@H](F)C[C@H]1C(=O)NN
InChIInChI=1S/C6H12FN3O/c1-10-3-4(7)2-5(10)6(11)9-8/h4-5H,2-3,8H2,1H3,(H,9,11)/t4-,5-/m0/s1
InChIKeyBBRBASJVCVMZMV-WHFBIAKZSA-N
XLogP-0.98
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.18
LogP ≤ 5-0.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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,4S)-4-fluoro-1-methylpyrrolidine-2-carbohydrazide?
The IUPAC name of (2S,4S)-4-fluoro-1-methylpyrrolidine-2-carbohydrazide (CID 90180617) is (2S,4S)-4-fluoro-1-methylpyrrolidine-2-carbohydrazide.
What is the SMILES notation for (2S,4S)-4-fluoro-1-methylpyrrolidine-2-carbohydrazide?
The canonical SMILES for (2S,4S)-4-fluoro-1-methylpyrrolidine-2-carbohydrazide is CN1C[C@@H](F)C[C@H]1C(=O)NN.
What is the InChIKey of (2S,4S)-4-fluoro-1-methylpyrrolidine-2-carbohydrazide?
The InChIKey is BBRBASJVCVMZMV-WHFBIAKZSA-N. The full InChI is InChI=1S/C6H12FN3O/c1-10-3-4(7)2-5(10)6(11)9-8/h4-5H,2-3,8H2,1H3,(H,9,11)/t4-,5-/m0/s1.
What are the key properties of (2S,4S)-4-fluoro-1-methylpyrrolidine-2-carbohydrazide?
(2S,4S)-4-fluoro-1-methylpyrrolidine-2-carbohydrazide has a molecular weight of 161.18 g/mol, XLogP of -0.98, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-fluoro-1-methylpyrrolidine-2-carbohydrazide is sourced from PubChem (CID 90180617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).