(2R,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-2-methyl-3-pyrrolidin-2-ylpropanamide;2,2,2-trifluoroacetic acid

C20H29F3N2O5 — CID 174987095

IUPAC(2R,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-2-methyl-3-pyrrolidin-2-ylpropanamide;2,2,2-trifluoroacetic acid
SMILESCO[C@@H](C1CCCN1)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O3.C2HF3O2/c1-12(17(23-3)15-10-7-11-19-15)18(22)20-13(2)16(21)14-8-5-4-6-9-14;3-2(4,5)1(6)7/h4-6,8-9,12-13,15-17,19,21H,7,10-11H2,1-3H3,(H,20,22);(H,6,7)/t12-,13-,15?,16-,17-;/m1./s1
InChIKeyMRGNKUUJECFWQL-RHBRBWGGSA-N
MW434.46 g/mol
LogP2.26
Rot. Bonds7

About (2R,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-2-methyl-3-pyrrolidin-2-ylpropanamide;2,2,2-trifluoroacetic acid

(2R,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-2-methyl-3-pyrrolidin-2-ylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 174987095) has the molecular formula C20H29F3N2O5 and a molecular weight of 434.46 g/mol. Its IUPAC name is (2R,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-2-methyl-3-pyrrolidin-2-ylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-2-methyl-3-pyrrolidin-2-ylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID174987095
Molecular FormulaC20H29F3N2O5
Molecular Weight434.46 g/mol
Exact Mass434.20
IUPAC Name(2R,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-2-methyl-3-pyrrolidin-2-ylpropanamide;2,2,2-trifluoroacetic acid
SMILESCO[C@@H](C1CCCN1)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O3.C2HF3O2/c1-12(17(23-3)15-10-7-11-19-15)18(22)20-13(2)16(21)14-8-5-4-6-9-14;3-2(4,5)1(6)7/h4-6,8-9,12-13,15-17,19,21H,7,10-11H2,1-3H3,(H,20,22);(H,6,7)/t12-,13-,15?,16-,17-;/m1./s1
InChIKeyMRGNKUUJECFWQL-RHBRBWGGSA-N
XLogP2.26
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanamide
CID 169449920
tert-butyl (2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
CID 20777964
3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid
CID 118577568
(2R,3R)-3-methoxy-2-methyl-3-pyrrolidin-2-yl-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylpropanamide
CID 118937303
(2R,3R)-3-methoxy-2-methyl-3-pyrrolidin-2-yl-N-quinolin-2-ylpropanamide
CID 70810642
(2R,3R)-N-[(E,2R,3S)-4-ethenyl-3-hydroxyhept-4-en-2-yl]-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanamide
CID 145321333
(2R,3S)-3-methoxy-2-methyl-3-[(2R)-pyrrolidin-2-yl]propanoic acid;hydrochloride
CID 138958295
methyl 3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate
CID 118577691
(2S)-2-ethyl-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;(3R,4S,5S)-4-[[(2S)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid;(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-6-phenyl-1-[(2S)-pyrrolidin-2-yl]hexan-3-one
CID 157349608
(3R,4R)-1-benzylsulfonyl-4-methoxy-3-methyl-4-[(2S)-pyrrolidin-2-yl]butan-2-one
CID 147728581
tert-butyl (2R,5R,6R)-2-benzyl-6-methoxy-5-methyl-4-oxo-6-[(2S)-pyrrolidin-2-yl]hexanoate
CID 157260915
(2R,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-2-methyl-3-(1H-pyrrol-2-yl)propanamide
CID 141449828

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-2-methyl-3-pyrrolidin-2-ylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-2-methyl-3-pyrrolidin-2-ylpropanamide;2,2,2-trifluoroacetic acid (CID 174987095) is (2R,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-2-methyl-3-pyrrolidin-2-ylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-2-methyl-3-pyrrolidin-2-ylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-2-methyl-3-pyrrolidin-2-ylpropanamide;2,2,2-trifluoroacetic acid is CO[C@@H](C1CCCN1)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-2-methyl-3-pyrrolidin-2-ylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is MRGNKUUJECFWQL-RHBRBWGGSA-N. The full InChI is InChI=1S/C18H28N2O3.C2HF3O2/c1-12(17(23-3)15-10-7-11-19-15)18(22)20-13(2)16(21)14-8-5-4-6-9-14;3-2(4,5)1(6)7/h4-6,8-9,12-13,15-17,19,21H,7,10-11H2,1-3H3,(H,20,22);(H,6,7)/t12-,13-,15?,16-,17-;/m1./s1.
What are the key properties of (2R,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-2-methyl-3-pyrrolidin-2-ylpropanamide;2,2,2-trifluoroacetic acid?
(2R,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-2-methyl-3-pyrrolidin-2-ylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 434.46 g/mol, XLogP of 2.26, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-2-methyl-3-pyrrolidin-2-ylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174987095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).