[(3S)-3-aminopyrrolidin-1-yl]-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone

C15H17F3N2O2 — CID 124574239

IUPAC[(3S)-3-aminopyrrolidin-1-yl]-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone
SMILESN[C@H]1CCN(C(=O)[C@H]2C[C@H]2c2ccccc2OC(F)(F)F)C1
InChIInChI=1S/C15H17F3N2O2/c16-15(17,18)22-13-4-2-1-3-10(13)11-7-12(11)14(21)20-6-5-9(19)8-20/h1-4,9,11-12H,5-8,19H2/t9-,11-,12-/m0/s1
InChIKeyJPACYDICILFCNC-DLOVCJGASA-N
MW314.31 g/mol
LogP2.25
Rot. Bonds3

About [(3S)-3-aminopyrrolidin-1-yl]-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone

[(3S)-3-aminopyrrolidin-1-yl]-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone (PubChem CID 124574239) has the molecular formula C15H17F3N2O2 and a molecular weight of 314.31 g/mol. Its IUPAC name is [(3S)-3-aminopyrrolidin-1-yl]-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone.

Molecular Properties

Compound Name[(3S)-3-aminopyrrolidin-1-yl]-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone
PubChem CID124574239
Molecular FormulaC15H17F3N2O2
Molecular Weight314.31 g/mol
Exact Mass314.12
IUPAC Name[(3S)-3-aminopyrrolidin-1-yl]-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone
SMILESN[C@H]1CCN(C(=O)[C@H]2C[C@H]2c2ccccc2OC(F)(F)F)C1
InChIInChI=1S/C15H17F3N2O2/c16-15(17,18)22-13-4-2-1-3-10(13)11-7-12(11)14(21)20-6-5-9(19)8-20/h1-4,9,11-12H,5-8,19H2/t9-,11-,12-/m0/s1
InChIKeyJPACYDICILFCNC-DLOVCJGASA-N
XLogP2.25
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-3-aminopyrrolidin-1-yl]-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone;hydrochloride
CID 119934176
[(3R)-3-aminopyrrolidin-1-yl]-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone;hydrochloride
CID 119409603
(3-aminopiperidin-1-yl)-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone
CID 119377556
3-[(3S)-1-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
CID 125149881
[4-(cyclopropylmethylamino)piperidin-1-yl]-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone;hydrochloride
CID 119621945
[4-(ethylaminomethyl)piperidin-1-yl]-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone
CID 119644550
[(3R)-3-aminopyrrolidin-1-yl]-[2-(2-methylphenyl)cyclopropyl]methanone;hydrochloride
CID 119412430
[(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
(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone
CID 139018594
(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone
CID 154742389
(3aS,7aS)-2-[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628919

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-aminopyrrolidin-1-yl]-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone?
The IUPAC name of [(3S)-3-aminopyrrolidin-1-yl]-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone (CID 124574239) is [(3S)-3-aminopyrrolidin-1-yl]-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone.
What is the SMILES notation for [(3S)-3-aminopyrrolidin-1-yl]-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone?
The canonical SMILES for [(3S)-3-aminopyrrolidin-1-yl]-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone is N[C@H]1CCN(C(=O)[C@H]2C[C@H]2c2ccccc2OC(F)(F)F)C1.
What is the InChIKey of [(3S)-3-aminopyrrolidin-1-yl]-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone?
The InChIKey is JPACYDICILFCNC-DLOVCJGASA-N. The full InChI is InChI=1S/C15H17F3N2O2/c16-15(17,18)22-13-4-2-1-3-10(13)11-7-12(11)14(21)20-6-5-9(19)8-20/h1-4,9,11-12H,5-8,19H2/t9-,11-,12-/m0/s1.
What are the key properties of [(3S)-3-aminopyrrolidin-1-yl]-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone?
[(3S)-3-aminopyrrolidin-1-yl]-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone has a molecular weight of 314.31 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-aminopyrrolidin-1-yl]-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone is sourced from PubChem (CID 124574239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).