(4R)-4-amino-2-hydroxy-1-[(2S)-pyrrolidin-2-yl]pentane-1,3-dione

C9H16N2O3 — CID 70453134

IUPAC(4R)-4-amino-2-hydroxy-1-[(2S)-pyrrolidin-2-yl]pentane-1,3-dione
SMILESC[C@@H](N)C(=O)C(O)C(=O)[C@@H]1CCCN1
InChIInChI=1S/C9H16N2O3/c1-5(10)7(12)9(14)8(13)6-3-2-4-11-6/h5-6,9,11,14H,2-4,10H2,1H3/t5-,6+,9?/m1/s1
InChIKeyBVVVNWDCUAQLPQ-MKYOYSSRSA-N
MW200.24 g/mol
LogP-1.42
Rot. Bonds4

About (4R)-4-amino-2-hydroxy-1-[(2S)-pyrrolidin-2-yl]pentane-1,3-dione

(4R)-4-amino-2-hydroxy-1-[(2S)-pyrrolidin-2-yl]pentane-1,3-dione (PubChem CID 70453134) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is (4R)-4-amino-2-hydroxy-1-[(2S)-pyrrolidin-2-yl]pentane-1,3-dione.

Molecular Properties

Compound Name(4R)-4-amino-2-hydroxy-1-[(2S)-pyrrolidin-2-yl]pentane-1,3-dione
PubChem CID70453134
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Name(4R)-4-amino-2-hydroxy-1-[(2S)-pyrrolidin-2-yl]pentane-1,3-dione
SMILESC[C@@H](N)C(=O)C(O)C(=O)[C@@H]1CCCN1
InChIInChI=1S/C9H16N2O3/c1-5(10)7(12)9(14)8(13)6-3-2-4-11-6/h5-6,9,11,14H,2-4,10H2,1H3/t5-,6+,9?/m1/s1
InChIKeyBVVVNWDCUAQLPQ-MKYOYSSRSA-N
XLogP-1.42
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-1.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-amino-2-hydroxy-1-[(2S)-pyrrolidin-2-yl]pentane-1,3-dione?
The IUPAC name of (4R)-4-amino-2-hydroxy-1-[(2S)-pyrrolidin-2-yl]pentane-1,3-dione (CID 70453134) is (4R)-4-amino-2-hydroxy-1-[(2S)-pyrrolidin-2-yl]pentane-1,3-dione.
What is the SMILES notation for (4R)-4-amino-2-hydroxy-1-[(2S)-pyrrolidin-2-yl]pentane-1,3-dione?
The canonical SMILES for (4R)-4-amino-2-hydroxy-1-[(2S)-pyrrolidin-2-yl]pentane-1,3-dione is C[C@@H](N)C(=O)C(O)C(=O)[C@@H]1CCCN1.
What is the InChIKey of (4R)-4-amino-2-hydroxy-1-[(2S)-pyrrolidin-2-yl]pentane-1,3-dione?
The InChIKey is BVVVNWDCUAQLPQ-MKYOYSSRSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-5(10)7(12)9(14)8(13)6-3-2-4-11-6/h5-6,9,11,14H,2-4,10H2,1H3/t5-,6+,9?/m1/s1.
What are the key properties of (4R)-4-amino-2-hydroxy-1-[(2S)-pyrrolidin-2-yl]pentane-1,3-dione?
(4R)-4-amino-2-hydroxy-1-[(2S)-pyrrolidin-2-yl]pentane-1,3-dione has a molecular weight of 200.24 g/mol, XLogP of -1.42, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-amino-2-hydroxy-1-[(2S)-pyrrolidin-2-yl]pentane-1,3-dione is sourced from PubChem (CID 70453134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).