(2S,4R)-1-acetyl-N'-(ethylamino)-4-hydroxypyrrolidine-2-carboximidamide

C9H18N4O2 — CID 172920503

IUPAC(2S,4R)-1-acetyl-N'-(ethylamino)-4-hydroxypyrrolidine-2-carboximidamide
SMILESCCN/N=C(\N)[C@@H]1C[C@@H](O)CN1C(C)=O
InChIInChI=1S/C9H18N4O2/c1-3-11-12-9(10)8-4-7(15)5-13(8)6(2)14/h7-8,11,15H,3-5H2,1-2H3,(H2,10,12)/t7-,8+/m1/s1
InChIKeyAGQJQURVEOIHHO-SFYZADRCSA-N
MW214.27 g/mol
LogP-1.15
Rot. Bonds3

About (2S,4R)-1-acetyl-N'-(ethylamino)-4-hydroxypyrrolidine-2-carboximidamide

(2S,4R)-1-acetyl-N'-(ethylamino)-4-hydroxypyrrolidine-2-carboximidamide (PubChem CID 172920503) has the molecular formula C9H18N4O2 and a molecular weight of 214.27 g/mol. Its IUPAC name is (2S,4R)-1-acetyl-N'-(ethylamino)-4-hydroxypyrrolidine-2-carboximidamide.

Molecular Properties

Compound Name(2S,4R)-1-acetyl-N'-(ethylamino)-4-hydroxypyrrolidine-2-carboximidamide
PubChem CID172920503
Molecular FormulaC9H18N4O2
Molecular Weight214.27 g/mol
Exact Mass214.14
IUPAC Name(2S,4R)-1-acetyl-N'-(ethylamino)-4-hydroxypyrrolidine-2-carboximidamide
SMILESCCN/N=C(\N)[C@@H]1C[C@@H](O)CN1C(C)=O
InChIInChI=1S/C9H18N4O2/c1-3-11-12-9(10)8-4-7(15)5-13(8)6(2)14/h7-8,11,15H,3-5H2,1-2H3,(H2,10,12)/t7-,8+/m1/s1
InChIKeyAGQJQURVEOIHHO-SFYZADRCSA-N
XLogP-1.15
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 5-1.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-1-acetyl-4-hydroxypyrrolidine-2-carboximidamide
CID 166779179
(2S)-1-acetyl-4-[tert-butyl(dimethyl)silyl]oxy-N'-(ethylamino)pyrrolidine-2-carboximidamide
CID 173974097
3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 66053907
3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 102655116
4-butyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one
CID 102655119
3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-methyl-1H-1,2,4-triazol-5-one
CID 102655122
3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-propyl-1H-1,2,4-triazol-5-one
CID 102655124
4-ethyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one
CID 102655131

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-acetyl-N'-(ethylamino)-4-hydroxypyrrolidine-2-carboximidamide?
The IUPAC name of (2S,4R)-1-acetyl-N'-(ethylamino)-4-hydroxypyrrolidine-2-carboximidamide (CID 172920503) is (2S,4R)-1-acetyl-N'-(ethylamino)-4-hydroxypyrrolidine-2-carboximidamide.
What is the SMILES notation for (2S,4R)-1-acetyl-N'-(ethylamino)-4-hydroxypyrrolidine-2-carboximidamide?
The canonical SMILES for (2S,4R)-1-acetyl-N'-(ethylamino)-4-hydroxypyrrolidine-2-carboximidamide is CCN/N=C(\N)[C@@H]1C[C@@H](O)CN1C(C)=O.
What is the InChIKey of (2S,4R)-1-acetyl-N'-(ethylamino)-4-hydroxypyrrolidine-2-carboximidamide?
The InChIKey is AGQJQURVEOIHHO-SFYZADRCSA-N. The full InChI is InChI=1S/C9H18N4O2/c1-3-11-12-9(10)8-4-7(15)5-13(8)6(2)14/h7-8,11,15H,3-5H2,1-2H3,(H2,10,12)/t7-,8+/m1/s1.
What are the key properties of (2S,4R)-1-acetyl-N'-(ethylamino)-4-hydroxypyrrolidine-2-carboximidamide?
(2S,4R)-1-acetyl-N'-(ethylamino)-4-hydroxypyrrolidine-2-carboximidamide has a molecular weight of 214.27 g/mol, XLogP of -1.15, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-acetyl-N'-(ethylamino)-4-hydroxypyrrolidine-2-carboximidamide is sourced from PubChem (CID 172920503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).