(3S,6R)-3-[(3R)-3-aminopyrrolidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one

C11H16F3N3O2 — CID 124610953

IUPAC(3S,6R)-3-[(3R)-3-aminopyrrolidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one
SMILESN[C@@H]1CCN(C(=O)[C@H]2CC[C@H](C(F)(F)F)NC2=O)C1
InChIInChI=1S/C11H16F3N3O2/c12-11(13,14)8-2-1-7(9(18)16-8)10(19)17-4-3-6(15)5-17/h6-8H,1-5,15H2,(H,16,18)/t6-,7+,8-/m1/s1
InChIKeyHJWPCGNRQAKOHE-GJMOJQLCSA-N
MW279.26 g/mol
LogP0.00
Rot. Bonds1

About (3S,6R)-3-[(3R)-3-aminopyrrolidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one

(3S,6R)-3-[(3R)-3-aminopyrrolidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one (PubChem CID 124610953) has the molecular formula C11H16F3N3O2 and a molecular weight of 279.26 g/mol. Its IUPAC name is (3S,6R)-3-[(3R)-3-aminopyrrolidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one.

Molecular Properties

Compound Name(3S,6R)-3-[(3R)-3-aminopyrrolidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one
PubChem CID124610953
Molecular FormulaC11H16F3N3O2
Molecular Weight279.26 g/mol
Exact Mass279.12
IUPAC Name(3S,6R)-3-[(3R)-3-aminopyrrolidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one
SMILESN[C@@H]1CCN(C(=O)[C@H]2CC[C@H](C(F)(F)F)NC2=O)C1
InChIInChI=1S/C11H16F3N3O2/c12-11(13,14)8-2-1-7(9(18)16-8)10(19)17-4-3-6(15)5-17/h6-8H,1-5,15H2,(H,16,18)/t6-,7+,8-/m1/s1
InChIKeyHJWPCGNRQAKOHE-GJMOJQLCSA-N
XLogP0.00
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-[(3R,6S)-2-oxo-6-(trifluoromethyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 129425361
3-[3-(methylaminomethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one;hydrochloride
CID 119398245
3-[4-(3,5-dimethylphenyl)piperidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one
CID 166367931
(4R)-4-(3-aminopyrrolidine-1-carbonyl)-1,3-thiazolidin-2-one;hydrochloride
CID 119483069
[(3S)-3-aminopyrrolidin-1-yl]-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 124698676
[(3S)-3-aminopyrrolidin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 124702790
1-[(3R)-3-aminopyrrolidin-1-yl]-2,2-difluoro-2-phenylethanone;hydrochloride
CID 119411013
2-[[2-oxo-6-(trifluoromethyl)piperidine-3-carbonyl]amino]acetic acid
CID 119350377
[(3R)-3-aminopyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119409702
(3S)-3-aminopyrrolidine-1-carboxamide
CID 59841091
(3R)-3-aminopyrrolidine-1-carboxylic acid
CID 15336894
(3S)-3-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(3,5-dimethylphenyl)pyrrolidin-2-one
CID 124695127

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-3-[(3R)-3-aminopyrrolidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one?
The IUPAC name of (3S,6R)-3-[(3R)-3-aminopyrrolidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one (CID 124610953) is (3S,6R)-3-[(3R)-3-aminopyrrolidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one.
What is the SMILES notation for (3S,6R)-3-[(3R)-3-aminopyrrolidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one?
The canonical SMILES for (3S,6R)-3-[(3R)-3-aminopyrrolidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one is N[C@@H]1CCN(C(=O)[C@H]2CC[C@H](C(F)(F)F)NC2=O)C1.
What is the InChIKey of (3S,6R)-3-[(3R)-3-aminopyrrolidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one?
The InChIKey is HJWPCGNRQAKOHE-GJMOJQLCSA-N. The full InChI is InChI=1S/C11H16F3N3O2/c12-11(13,14)8-2-1-7(9(18)16-8)10(19)17-4-3-6(15)5-17/h6-8H,1-5,15H2,(H,16,18)/t6-,7+,8-/m1/s1.
What are the key properties of (3S,6R)-3-[(3R)-3-aminopyrrolidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one?
(3S,6R)-3-[(3R)-3-aminopyrrolidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one has a molecular weight of 279.26 g/mol, XLogP of 0.00, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-3-[(3R)-3-aminopyrrolidine-1-carbonyl]-6-(trifluoromethyl)piperidin-2-one is sourced from PubChem (CID 124610953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).