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

C12H21F3N2O4 — CID 66952617

IUPAC(2S)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)[C@H](N)C(=O)N1CC[C@@H](O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H20N2O2.C2HF3O2/c1-10(2,3)8(11)9(14)12-5-4-7(13)6-12;3-2(4,5)1(6)7/h7-8,13H,4-6,11H2,1-3H3;(H,6,7)/t7-,8-;/m1./s1
InChIKeyLPZDDEVTWFSZPE-SCLLHFNJSA-N
MW314.30 g/mol
LogP0.59
Rot. Bonds1

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

(2S)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 66952617) has the molecular formula C12H21F3N2O4 and a molecular weight of 314.30 g/mol. Its IUPAC name is (2S)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetic acid
PubChem CID66952617
Molecular FormulaC12H21F3N2O4
Molecular Weight314.30 g/mol
Exact Mass314.15
IUPAC Name(2S)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)[C@H](N)C(=O)N1CC[C@@H](O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H20N2O2.C2HF3O2/c1-10(2,3)8(11)9(14)12-5-4-7(13)6-12;3-2(4,5)1(6)7/h7-8,13H,4-6,11H2,1-3H3;(H,6,7)/t7-,8-;/m1./s1
InChIKeyLPZDDEVTWFSZPE-SCLLHFNJSA-N
XLogP0.59
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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-trifluoroacetic acid?
The IUPAC name of (2S)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetic acid (CID 66952617) is (2S)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetic acid is CC(C)(C)[C@H](N)C(=O)N1CC[C@@H](O)C1.O=C(O)C(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-trifluoroacetic acid?
The InChIKey is LPZDDEVTWFSZPE-SCLLHFNJSA-N. The full InChI is InChI=1S/C10H20N2O2.C2HF3O2/c1-10(2,3)8(11)9(14)12-5-4-7(13)6-12;3-2(4,5)1(6)7/h7-8,13H,4-6,11H2,1-3H3;(H,6,7)/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-trifluoroacetic acid?
(2S)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 314.30 g/mol, XLogP of 0.59, 1 rotatable bonds, 3 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-trifluoroacetic acid is sourced from PubChem (CID 66952617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).