(2S)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetaldehyde

C12H21F3N2O3 — CID 158914644

IUPAC(2S)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetaldehyde
SMILESCC(C)(C)[C@H](N)C(=O)N1CC[C@@H](O)C1.O=CC(F)(F)F
InChIInChI=1S/C10H20N2O2.C2HF3O/c1-10(2,3)8(11)9(14)12-5-4-7(13)6-12;3-2(4,5)1-6/h7-8,13H,4-6,11H2,1-3H3;1H/t7-,8-;/m1./s1
InChIKeyJHBRYUYWOLPJFI-SCLLHFNJSA-N
MW298.30 g/mol
LogP0.70
Rot. Bonds1

About (2S)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetaldehyde

(2S)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetaldehyde (PubChem CID 158914644) has the molecular formula C12H21F3N2O3 and a molecular weight of 298.30 g/mol. Its IUPAC name is (2S)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name(2S)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetaldehyde
PubChem CID158914644
Molecular FormulaC12H21F3N2O3
Molecular Weight298.30 g/mol
Exact Mass298.15
IUPAC Name(2S)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetaldehyde
SMILESCC(C)(C)[C@H](N)C(=O)N1CC[C@@H](O)C1.O=CC(F)(F)F
InChIInChI=1S/C10H20N2O2.C2HF3O/c1-10(2,3)8(11)9(14)12-5-4-7(13)6-12;3-2(4,5)1-6/h7-8,13H,4-6,11H2,1-3H3;1H/t7-,8-;/m1./s1
InChIKeyJHBRYUYWOLPJFI-SCLLHFNJSA-N
XLogP0.70
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetaldehyde?
The IUPAC name of (2S)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetaldehyde (CID 158914644) is (2S)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for (2S)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for (2S)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetaldehyde is CC(C)(C)[C@H](N)C(=O)N1CC[C@@H](O)C1.O=CC(F)(F)F.
What is the InChIKey of (2S)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetaldehyde?
The InChIKey is JHBRYUYWOLPJFI-SCLLHFNJSA-N. The full InChI is InChI=1S/C10H20N2O2.C2HF3O/c1-10(2,3)8(11)9(14)12-5-4-7(13)6-12;3-2(4,5)1-6/h7-8,13H,4-6,11H2,1-3H3;1H/t7-,8-;/m1./s1.
What are the key properties of (2S)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetaldehyde?
(2S)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetaldehyde has a molecular weight of 298.30 g/mol, XLogP of 0.70, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158914644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).