[(3S)-3-aminopyrrolidin-1-yl]-[4-(trifluoromethylsulfonyl)phenyl]methanone

C12H13F3N2O3S — CID 124574517

IUPAC[(3S)-3-aminopyrrolidin-1-yl]-[4-(trifluoromethylsulfonyl)phenyl]methanone
SMILESN[C@H]1CCN(C(=O)c2ccc(S(=O)(=O)C(F)(F)F)cc2)C1
InChIInChI=1S/C12H13F3N2O3S/c13-12(14,15)21(19,20)10-3-1-8(2-4-10)11(18)17-6-5-9(16)7-17/h1-4,9H,5-7,16H2/t9-/m0/s1
InChIKeyKGKYPMWCCPOPKC-VIFPVBQESA-N
MW322.31 g/mol
LogP1.15
Rot. Bonds2

About [(3S)-3-aminopyrrolidin-1-yl]-[4-(trifluoromethylsulfonyl)phenyl]methanone

[(3S)-3-aminopyrrolidin-1-yl]-[4-(trifluoromethylsulfonyl)phenyl]methanone (PubChem CID 124574517) has the molecular formula C12H13F3N2O3S and a molecular weight of 322.31 g/mol. Its IUPAC name is [(3S)-3-aminopyrrolidin-1-yl]-[4-(trifluoromethylsulfonyl)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-aminopyrrolidin-1-yl]-[4-(trifluoromethylsulfonyl)phenyl]methanone
PubChem CID124574517
Molecular FormulaC12H13F3N2O3S
Molecular Weight322.31 g/mol
Exact Mass322.06
IUPAC Name[(3S)-3-aminopyrrolidin-1-yl]-[4-(trifluoromethylsulfonyl)phenyl]methanone
SMILESN[C@H]1CCN(C(=O)c2ccc(S(=O)(=O)C(F)(F)F)cc2)C1
InChIInChI=1S/C12H13F3N2O3S/c13-12(14,15)21(19,20)10-3-1-8(2-4-10)11(18)17-6-5-9(16)7-17/h1-4,9H,5-7,16H2/t9-/m0/s1
InChIKeyKGKYPMWCCPOPKC-VIFPVBQESA-N
XLogP1.15
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3R)-3-aminopyrrolidine-1-carbonyl]-N-cyclopropylbenzenesulfonamide
CID 119411623
[(3R)-3-aminopyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119409702
(3-aminopyrrolidin-1-yl)-(4-hydroxyphenyl)methanone
CID 62067516
(3-aminopyrrolidin-1-yl)-(4-chlorophenyl)methanone
CID 59657899
(3-aminopyrrolidin-1-yl)-(3,4-dihydroxyphenyl)methanone
CID 107727512
[(3R)-3-aminopyrrolidin-1-yl]-(3,4-difluorophenyl)methanone;hydrochloride
CID 119412532
4-(3-aminopiperidine-1-carbonyl)-N-cyclopropylbenzenesulfonamide
CID 119379774
4-[4-(trifluoromethylsulfonyl)benzoyl]morpholine-2-carboxylic acid
CID 126795264
2-cyclopentyl-1-[4-[4-(trifluoromethylsulfonyl)benzoyl]piperazin-1-yl]ethanone
CID 55566577
(3-aminopyrrolidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119483027
[(3S)-3-aminopyrrolidin-1-yl]-[4-(4-chlorophenyl)phenyl]methanone
CID 175436371
4-[(3R)-3-aminopyrrolidine-1-carbonyl]-N,N-bis(2-methoxyethyl)benzenesulfonamide
CID 119411111

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-aminopyrrolidin-1-yl]-[4-(trifluoromethylsulfonyl)phenyl]methanone?
The IUPAC name of [(3S)-3-aminopyrrolidin-1-yl]-[4-(trifluoromethylsulfonyl)phenyl]methanone (CID 124574517) is [(3S)-3-aminopyrrolidin-1-yl]-[4-(trifluoromethylsulfonyl)phenyl]methanone.
What is the SMILES notation for [(3S)-3-aminopyrrolidin-1-yl]-[4-(trifluoromethylsulfonyl)phenyl]methanone?
The canonical SMILES for [(3S)-3-aminopyrrolidin-1-yl]-[4-(trifluoromethylsulfonyl)phenyl]methanone is N[C@H]1CCN(C(=O)c2ccc(S(=O)(=O)C(F)(F)F)cc2)C1.
What is the InChIKey of [(3S)-3-aminopyrrolidin-1-yl]-[4-(trifluoromethylsulfonyl)phenyl]methanone?
The InChIKey is KGKYPMWCCPOPKC-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13F3N2O3S/c13-12(14,15)21(19,20)10-3-1-8(2-4-10)11(18)17-6-5-9(16)7-17/h1-4,9H,5-7,16H2/t9-/m0/s1.
What are the key properties of [(3S)-3-aminopyrrolidin-1-yl]-[4-(trifluoromethylsulfonyl)phenyl]methanone?
[(3S)-3-aminopyrrolidin-1-yl]-[4-(trifluoromethylsulfonyl)phenyl]methanone has a molecular weight of 322.31 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-aminopyrrolidin-1-yl]-[4-(trifluoromethylsulfonyl)phenyl]methanone is sourced from PubChem (CID 124574517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).