2-[(3S)-3-fluoropyrrolidin-1-yl]-N'-hydroxyethanimidamide

C6H12FN3O — CID 129494574

IUPAC2-[(3S)-3-fluoropyrrolidin-1-yl]-N'-hydroxyethanimidamide
SMILESNC(CN1CC[C@H](F)C1)=NO
InChIInChI=1S/C6H12FN3O/c7-5-1-2-10(3-5)4-6(8)9-11/h5,11H,1-4H2,(H2,8,9)/t5-/m0/s1
InChIKeyXPXOXDBTIBPCQX-YFKPBYRVSA-N
MW161.18 g/mol
LogP-0.22
Rot. Bonds2

About 2-[(3S)-3-fluoropyrrolidin-1-yl]-N'-hydroxyethanimidamide

2-[(3S)-3-fluoropyrrolidin-1-yl]-N'-hydroxyethanimidamide (PubChem CID 129494574) has the molecular formula C6H12FN3O and a molecular weight of 161.18 g/mol. Its IUPAC name is 2-[(3S)-3-fluoropyrrolidin-1-yl]-N'-hydroxyethanimidamide.

Molecular Properties

Compound Name2-[(3S)-3-fluoropyrrolidin-1-yl]-N'-hydroxyethanimidamide
PubChem CID129494574
Molecular FormulaC6H12FN3O
Molecular Weight161.18 g/mol
Exact Mass161.10
IUPAC Name2-[(3S)-3-fluoropyrrolidin-1-yl]-N'-hydroxyethanimidamide
SMILESNC(CN1CC[C@H](F)C1)=NO
InChIInChI=1S/C6H12FN3O/c7-5-1-2-10(3-5)4-6(8)9-11/h5,11H,1-4H2,(H2,8,9)/t5-/m0/s1
InChIKeyXPXOXDBTIBPCQX-YFKPBYRVSA-N
XLogP-0.22
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.18
LogP ≤ 5-0.22
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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Related Compounds

2-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-N'-hydroxyethanimidamide
CID 129493815
N'-hydroxy-2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]ethanimidamide
CID 129393091
N'-hydroxy-2-[(3R,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethanimidamide
CID 129381008
2-[(3R)-3-fluoropyrrolidin-1-yl]acetamide;2-methylpropane
CID 162181974
2-[4-(2-fluoroethyl)piperidin-1-yl]-N'-hydroxyethanimidamide
CID 129496379
N'-hydroxy-2-(4-hydroxy-3-propylpiperidin-1-yl)ethanimidamide
CID 121202978
N'-hydroxy-2-[3-(methoxymethyl)piperidin-1-yl]ethanimidamide
CID 121201414
N'-hydroxy-2-[3-(methoxymethyl)piperidin-1-yl]ethanimidamide
CID 106587060
2-(4-cyclobutylpiperazin-1-yl)-N'-hydroxyethanimidamide
CID 121201830
2-[4-(cyclopropylsulfamoylamino)piperidin-1-yl]-N'-hydroxyethanimidamide
CID 104978488
2-(2-ethylthiomorpholin-4-yl)-N'-hydroxyethanimidamide
CID 104874659
2-(4-ethylpiperazin-1-yl)-N'-hydroxyethanimidamide
CID 74312988

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-fluoropyrrolidin-1-yl]-N'-hydroxyethanimidamide?
The IUPAC name of 2-[(3S)-3-fluoropyrrolidin-1-yl]-N'-hydroxyethanimidamide (CID 129494574) is 2-[(3S)-3-fluoropyrrolidin-1-yl]-N'-hydroxyethanimidamide.
What is the SMILES notation for 2-[(3S)-3-fluoropyrrolidin-1-yl]-N'-hydroxyethanimidamide?
The canonical SMILES for 2-[(3S)-3-fluoropyrrolidin-1-yl]-N'-hydroxyethanimidamide is NC(CN1CC[C@H](F)C1)=NO.
What is the InChIKey of 2-[(3S)-3-fluoropyrrolidin-1-yl]-N'-hydroxyethanimidamide?
The InChIKey is XPXOXDBTIBPCQX-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H12FN3O/c7-5-1-2-10(3-5)4-6(8)9-11/h5,11H,1-4H2,(H2,8,9)/t5-/m0/s1.
What are the key properties of 2-[(3S)-3-fluoropyrrolidin-1-yl]-N'-hydroxyethanimidamide?
2-[(3S)-3-fluoropyrrolidin-1-yl]-N'-hydroxyethanimidamide has a molecular weight of 161.18 g/mol, XLogP of -0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-fluoropyrrolidin-1-yl]-N'-hydroxyethanimidamide is sourced from PubChem (CID 129494574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).