(2S,3R)-2-benzyl-3-(dimethylamino)-N-propan-2-ylpyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid

C19H28F3N3O3 — CID 127022036

IUPAC(2S,3R)-2-benzyl-3-(dimethylamino)-N-propan-2-ylpyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)N1CC[C@@H](N(C)C)[C@@H]1Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O.C2HF3O2/c1-13(2)18-17(21)20-11-10-15(19(3)4)16(20)12-14-8-6-5-7-9-14;3-2(4,5)1(6)7/h5-9,13,15-16H,10-12H2,1-4H3,(H,18,21);(H,6,7)/t15-,16+;/m1./s1
InChIKeyYTYFROLOIXQGIK-RCPFAERMSA-N
MW403.45 g/mol
LogP2.98
Rot. Bonds4

About (2S,3R)-2-benzyl-3-(dimethylamino)-N-propan-2-ylpyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid

(2S,3R)-2-benzyl-3-(dimethylamino)-N-propan-2-ylpyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127022036) has the molecular formula C19H28F3N3O3 and a molecular weight of 403.45 g/mol. Its IUPAC name is (2S,3R)-2-benzyl-3-(dimethylamino)-N-propan-2-ylpyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3R)-2-benzyl-3-(dimethylamino)-N-propan-2-ylpyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127022036
Molecular FormulaC19H28F3N3O3
Molecular Weight403.45 g/mol
Exact Mass403.21
IUPAC Name(2S,3R)-2-benzyl-3-(dimethylamino)-N-propan-2-ylpyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)N1CC[C@@H](N(C)C)[C@@H]1Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O.C2HF3O2/c1-13(2)18-17(21)20-11-10-15(19(3)4)16(20)12-14-8-6-5-7-9-14;3-2(4,5)1(6)7/h5-9,13,15-16H,10-12H2,1-4H3,(H,18,21);(H,6,7)/t15-,16+;/m1./s1
InChIKeyYTYFROLOIXQGIK-RCPFAERMSA-N
XLogP2.98
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[(2S,3S)-2-Amino-3-(4-fluorophenyl)-1-oxobutanyl]-3-fluoropyrrolidine trifluoroacetic acid salt
CID 49797053
(2S,3S)-2-amino-3-(3,4-difluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid
CID 49797049
(2S,3S)-2-amino-3-(3-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid
CID 49797050
(2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-phenylbutan-1-one;2,2,2-trifluoroacetic acid
CID 49797058
(2S,3S)-2-amino-3-(2-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid
CID 49797059
2-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]acetic acid
CID 155543713
N-(2-aminoethyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid
CID 53316901
N-ethyl-3-[3-(3-fluorophenyl)propylcarbamoylamino]pyrrolidine-1-carboxamide
CID 71850768
N-ethyl-3-[2-(3-methylphenyl)ethylcarbamoylamino]pyrrolidine-1-carboxamide
CID 71918175
3-[2-(3,5-difluorophenyl)ethylcarbamoylamino]-N-ethylpyrrolidine-1-carboxamide
CID 75381106
1-[2-[2-[(3-Fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-3-methylurea
CID 75434018
(2S,3R)-2-benzyl-3-(dimethylamino)-N-propan-2-ylpyrrolidine-1-carboxamide
CID 97406735

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-benzyl-3-(dimethylamino)-N-propan-2-ylpyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3R)-2-benzyl-3-(dimethylamino)-N-propan-2-ylpyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid (CID 127022036) is (2S,3R)-2-benzyl-3-(dimethylamino)-N-propan-2-ylpyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3R)-2-benzyl-3-(dimethylamino)-N-propan-2-ylpyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3R)-2-benzyl-3-(dimethylamino)-N-propan-2-ylpyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid is CC(C)NC(=O)N1CC[C@@H](N(C)C)[C@@H]1Cc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3R)-2-benzyl-3-(dimethylamino)-N-propan-2-ylpyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is YTYFROLOIXQGIK-RCPFAERMSA-N. The full InChI is InChI=1S/C17H27N3O.C2HF3O2/c1-13(2)18-17(21)20-11-10-15(19(3)4)16(20)12-14-8-6-5-7-9-14;3-2(4,5)1(6)7/h5-9,13,15-16H,10-12H2,1-4H3,(H,18,21);(H,6,7)/t15-,16+;/m1./s1.
What are the key properties of (2S,3R)-2-benzyl-3-(dimethylamino)-N-propan-2-ylpyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
(2S,3R)-2-benzyl-3-(dimethylamino)-N-propan-2-ylpyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 403.45 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-benzyl-3-(dimethylamino)-N-propan-2-ylpyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).