[4-[(2R)-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl] trifluoromethanesulfonate;hydrochloride

C16H22ClF3N2O4S — CID 87084546

IUPAC[4-[(2R)-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl] trifluoromethanesulfonate;hydrochloride
SMILESC[C@@H](C(=O)NCCN1CCCC1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.Cl
InChIInChI=1S/C16H21F3N2O4S.ClH/c1-12(15(22)20-8-11-21-9-2-3-10-21)13-4-6-14(7-5-13)25-26(23,24)16(17,18)19;/h4-7,12H,2-3,8-11H2,1H3,(H,20,22);1H/t12-;/m1./s1
InChIKeyIIYLBLWDULWOKP-UTONKHPSSA-N
MW430.88 g/mol
LogP2.65
Rot. Bonds7

About [4-[(2R)-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl] trifluoromethanesulfonate;hydrochloride

[4-[(2R)-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl] trifluoromethanesulfonate;hydrochloride (PubChem CID 87084546) has the molecular formula C16H22ClF3N2O4S and a molecular weight of 430.88 g/mol. Its IUPAC name is [4-[(2R)-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl] trifluoromethanesulfonate;hydrochloride.

Molecular Properties

Compound Name[4-[(2R)-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl] trifluoromethanesulfonate;hydrochloride
PubChem CID87084546
Molecular FormulaC16H22ClF3N2O4S
Molecular Weight430.88 g/mol
Exact Mass430.09
IUPAC Name[4-[(2R)-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl] trifluoromethanesulfonate;hydrochloride
SMILESC[C@@H](C(=O)NCCN1CCCC1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.Cl
InChIInChI=1S/C16H21F3N2O4S.ClH/c1-12(15(22)20-8-11-21-9-2-3-10-21)13-4-6-14(7-5-13)25-26(23,24)16(17,18)19;/h4-7,12H,2-3,8-11H2,1H3,(H,20,22);1H/t12-;/m1./s1
InChIKeyIIYLBLWDULWOKP-UTONKHPSSA-N
XLogP2.65
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.88
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[4-[(2R)-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl] trifluoromethanesulfonate
CID 11234806
[4-[(2R)-1-oxo-1-(3-piperidin-1-ylpropylamino)propan-2-yl]phenyl] trifluoromethanesulfonate;hydrochloride
CID 87084293
2-[4-(2-methylpropyl)phenyl]-N-(2-piperidin-1-ylethyl)propanamide
CID 71064255
(2R)-2-[4-(2-methylpropyl)phenyl]-N-(2-piperidin-1-ylethyl)propanamide
CID 25019144
2-methyl-3-[4-[(2R)-1-oxo-1-(3-piperidin-1-ylpropylamino)propan-2-yl]phenyl]propanoic acid
CID 11667656
N-[2-(azepan-1-yl)ethyl]-2-phenoxypropanamide
CID 86929905
N-(3-pyrrolidin-1-ylpropyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanamide
CID 133162658
(2S)-N-(3-piperidin-1-ylpropyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
CID 100569512
(2R)-2-[4-(2-methylpropyl)phenyl]-N-(2-morpholin-4-ylethyl)propanamide
CID 121452302
(2R)-2-(4-fluorophenoxy)-N-(3-piperidin-1-ylpropyl)butanamide
CID 28576885
(2R)-2-(6-methoxynaphthalen-2-yl)-N-(3-morpholin-4-ylpropyl)propanamide
CID 95247391
2,2-difluoro-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 103514781

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl] trifluoromethanesulfonate;hydrochloride?
The IUPAC name of [4-[(2R)-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl] trifluoromethanesulfonate;hydrochloride (CID 87084546) is [4-[(2R)-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl] trifluoromethanesulfonate;hydrochloride.
What is the SMILES notation for [4-[(2R)-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl] trifluoromethanesulfonate;hydrochloride?
The canonical SMILES for [4-[(2R)-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl] trifluoromethanesulfonate;hydrochloride is C[C@@H](C(=O)NCCN1CCCC1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.Cl.
What is the InChIKey of [4-[(2R)-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl] trifluoromethanesulfonate;hydrochloride?
The InChIKey is IIYLBLWDULWOKP-UTONKHPSSA-N. The full InChI is InChI=1S/C16H21F3N2O4S.ClH/c1-12(15(22)20-8-11-21-9-2-3-10-21)13-4-6-14(7-5-13)25-26(23,24)16(17,18)19;/h4-7,12H,2-3,8-11H2,1H3,(H,20,22);1H/t12-;/m1./s1.
What are the key properties of [4-[(2R)-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl] trifluoromethanesulfonate;hydrochloride?
[4-[(2R)-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl] trifluoromethanesulfonate;hydrochloride has a molecular weight of 430.88 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl] trifluoromethanesulfonate;hydrochloride is sourced from PubChem (CID 87084546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).