(3S,4S)-5-amino-2-imino-1,4-dimethylpyrrolidin-3-ol

C6H13N3O — CID 57172780

IUPAC(3S,4S)-5-amino-2-imino-1,4-dimethylpyrrolidin-3-ol
SMILES[H]/N=C1/[C@@H](O)[C@@H](C)C(N)N1C
InChIInChI=1S/C6H13N3O/c1-3-4(10)6(8)9(2)5(3)7/h3-5,8,10H,7H2,1-2H3/b8-6-/t3-,4+,5?/m1/s1
InChIKeyBPTIWFMOBPFACY-KPTUFBJKSA-N
MW143.19 g/mol
LogP-0.81
Rot. Bonds

About (3S,4S)-5-amino-2-imino-1,4-dimethylpyrrolidin-3-ol

(3S,4S)-5-amino-2-imino-1,4-dimethylpyrrolidin-3-ol (PubChem CID 57172780) has the molecular formula C6H13N3O and a molecular weight of 143.19 g/mol. Its IUPAC name is (3S,4S)-5-amino-2-imino-1,4-dimethylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-5-amino-2-imino-1,4-dimethylpyrrolidin-3-ol
PubChem CID57172780
Molecular FormulaC6H13N3O
Molecular Weight143.19 g/mol
Exact Mass143.11
IUPAC Name(3S,4S)-5-amino-2-imino-1,4-dimethylpyrrolidin-3-ol
SMILES[H]/N=C1/[C@@H](O)[C@@H](C)C(N)N1C
InChIInChI=1S/C6H13N3O/c1-3-4(10)6(8)9(2)5(3)7/h3-5,8,10H,7H2,1-2H3/b8-6-/t3-,4+,5?/m1/s1
InChIKeyBPTIWFMOBPFACY-KPTUFBJKSA-N
XLogP-0.81
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-Hydroxy-4-methylpyrrolidin-1-yl)-2-methylpropanimidamide
CID 130949610
2-(3-Hydroxy-4-methylpyrrolidin-1-yl)ethanimidamide
CID 131007312

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-5-amino-2-imino-1,4-dimethylpyrrolidin-3-ol?
The IUPAC name of (3S,4S)-5-amino-2-imino-1,4-dimethylpyrrolidin-3-ol (CID 57172780) is (3S,4S)-5-amino-2-imino-1,4-dimethylpyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-5-amino-2-imino-1,4-dimethylpyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-5-amino-2-imino-1,4-dimethylpyrrolidin-3-ol is [H]/N=C1/[C@@H](O)[C@@H](C)C(N)N1C.
What is the InChIKey of (3S,4S)-5-amino-2-imino-1,4-dimethylpyrrolidin-3-ol?
The InChIKey is BPTIWFMOBPFACY-KPTUFBJKSA-N. The full InChI is InChI=1S/C6H13N3O/c1-3-4(10)6(8)9(2)5(3)7/h3-5,8,10H,7H2,1-2H3/b8-6-/t3-,4+,5?/m1/s1.
What are the key properties of (3S,4S)-5-amino-2-imino-1,4-dimethylpyrrolidin-3-ol?
(3S,4S)-5-amino-2-imino-1,4-dimethylpyrrolidin-3-ol has a molecular weight of 143.19 g/mol, XLogP of -0.81, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-5-amino-2-imino-1,4-dimethylpyrrolidin-3-ol is sourced from PubChem (CID 57172780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).