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

C16H21F3N2O4S — CID 11234806

IUPAC[4-[(2R)-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl] trifluoromethanesulfonate
SMILESC[C@@H](C(=O)NCCN1CCCC1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H21F3N2O4S/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)/t12-/m1/s1
InChIKeyCWPASLOMOQBICF-GFCCVEGCSA-N
MW394.42 g/mol
LogP2.23
Rot. Bonds7

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

[4-[(2R)-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl] trifluoromethanesulfonate (PubChem CID 11234806) has the molecular formula C16H21F3N2O4S and a molecular weight of 394.42 g/mol. Its IUPAC name is [4-[(2R)-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[(2R)-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl] trifluoromethanesulfonate
PubChem CID11234806
Molecular FormulaC16H21F3N2O4S
Molecular Weight394.42 g/mol
Exact Mass394.12
IUPAC Name[4-[(2R)-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl] trifluoromethanesulfonate
SMILESC[C@@H](C(=O)NCCN1CCCC1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H21F3N2O4S/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)/t12-/m1/s1
InChIKeyCWPASLOMOQBICF-GFCCVEGCSA-N
XLogP2.23
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 52.23
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;hydrochloride
CID 87084546
[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?
The IUPAC name of [4-[(2R)-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl] trifluoromethanesulfonate (CID 11234806) is [4-[(2R)-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[(2R)-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[(2R)-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl] trifluoromethanesulfonate is C[C@@H](C(=O)NCCN1CCCC1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [4-[(2R)-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is CWPASLOMOQBICF-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21F3N2O4S/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)/t12-/m1/s1.
What are the key properties of [4-[(2R)-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl] trifluoromethanesulfonate?
[4-[(2R)-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 394.42 g/mol, XLogP of 2.23, 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 is sourced from PubChem (CID 11234806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).