benzyl (2S,3S)-3-amino-2-phenylpyrrolidine-1-carboxylate;4-methylbenzenesulfonic acid;(2S,3S)-2-phenyl-N-[[2-propan-2-yloxy-5-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-amine

C46H53F3N4O7S — CID 87801564

IUPACbenzyl (2S,3S)-3-amino-2-phenylpyrrolidine-1-carboxylate;4-methylbenzenesulfonic acid;(2S,3S)-2-phenyl-N-[[2-propan-2-yloxy-5-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-amine
SMILESCC(C)Oc1ccc(OC(F)(F)F)cc1CN[C@H]1CCN[C@H]1c1ccccc1.Cc1ccc(S(=O)(=O)O)cc1.N[C@H]1CCN(C(=O)OCc2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C21H25F3N2O2.C18H20N2O2.C7H8O3S/c1-14(2)27-19-9-8-17(28-21(22,23)24)12-16(19)13-26-18-10-11-25-20(18)15-6-4-3-5-7-15;19-16-11-12-20(17(16)15-9-5-2-6-10-15)18(21)22-13-14-7-3-1-4-8-14;1-6-2-4-7(5-3-6)11(8,9)10/h3-9,12,14,18,20,25-26H,10-11,13H2,1-2H3;1-10,16-17H,11-13,19H2;2-5H,1H3,(H,8,9,10)/t18-,20-;16-,17-;/m00./s1
InChIKeyJAEVCBJVVMRQMU-HOTSTJDBSA-N
MW863.01 g/mol
LogP8.90
Rot. Bonds11

About benzyl (2S,3S)-3-amino-2-phenylpyrrolidine-1-carboxylate;4-methylbenzenesulfonic acid;(2S,3S)-2-phenyl-N-[[2-propan-2-yloxy-5-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-amine

benzyl (2S,3S)-3-amino-2-phenylpyrrolidine-1-carboxylate;4-methylbenzenesulfonic acid;(2S,3S)-2-phenyl-N-[[2-propan-2-yloxy-5-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-amine (PubChem CID 87801564) has the molecular formula C46H53F3N4O7S and a molecular weight of 863.01 g/mol. Its IUPAC name is benzyl (2S,3S)-3-amino-2-phenylpyrrolidine-1-carboxylate;4-methylbenzenesulfonic acid;(2S,3S)-2-phenyl-N-[[2-propan-2-yloxy-5-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Namebenzyl (2S,3S)-3-amino-2-phenylpyrrolidine-1-carboxylate;4-methylbenzenesulfonic acid;(2S,3S)-2-phenyl-N-[[2-propan-2-yloxy-5-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-amine
PubChem CID87801564
Molecular FormulaC46H53F3N4O7S
Molecular Weight863.01 g/mol
Exact Mass862.36
IUPAC Namebenzyl (2S,3S)-3-amino-2-phenylpyrrolidine-1-carboxylate;4-methylbenzenesulfonic acid;(2S,3S)-2-phenyl-N-[[2-propan-2-yloxy-5-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-amine
SMILESCC(C)Oc1ccc(OC(F)(F)F)cc1CN[C@H]1CCN[C@H]1c1ccccc1.Cc1ccc(S(=O)(=O)O)cc1.N[C@H]1CCN(C(=O)OCc2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C21H25F3N2O2.C18H20N2O2.C7H8O3S/c1-14(2)27-19-9-8-17(28-21(22,23)24)12-16(19)13-26-18-10-11-25-20(18)15-6-4-3-5-7-15;19-16-11-12-20(17(16)15-9-5-2-6-10-15)18(21)22-13-14-7-3-1-4-8-14;1-6-2-4-7(5-3-6)11(8,9)10/h3-9,12,14,18,20,25-26H,10-11,13H2,1-2H3;1-10,16-17H,11-13,19H2;2-5H,1H3,(H,8,9,10)/t18-,20-;16-,17-;/m00./s1
InChIKeyJAEVCBJVVMRQMU-HOTSTJDBSA-N
XLogP8.90
TPSA152.45 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.01
LogP ≤ 58.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze benzyl (2S,3S)-3-amino-2-phenylpyrrolidine-1-carboxylate;4-methylbenzenesulfonic acid;(2S,3S)-2-phenyl-N-[[2-propan-2-yloxy-5-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-amine with MolForge

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Related Compounds

(2S,3S)-2-phenyl-N-[[2-propan-2-yloxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-3-amine
CID 10272852
1-O-benzyl 3-O-methyl (3R,5R,6S)-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-6-phenylpiperidine-1,3-dicarboxylate
CID 57122200
benzyl (2R,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate
CID 56926800
benzyl (2S,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate
CID 59730574
(2R,3R)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 15228060
benzyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpyrrolidine-1-carboxylate;tert-butyl N-[(2S,3R)-2-phenylpyrrolidin-3-yl]carbamate
CID 158604279
(2R,3R)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride
CID 67677445
1,1,1-trifluoro-N-methyl-N-[3-[[[(2R,3R)-2-phenylpiperidin-3-yl]amino]methyl]-4-propan-2-yloxyphenyl]methanesulfonamide
CID 54231635
(2R,3R)-N-[[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 70019616
N-methylsulfonyl-N-[3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]methanesulfonamide
CID 19696705
benzyl piperidine-2-carboxylate;4-methylbenzenesulfonic acid
CID 88501986
N-[3-[(1-amino-2-phenylpiperidin-3-yl)methyl]-4-propan-2-yloxyphenyl]-N,4-dimethylbenzenesulfonamide
CID 67851355

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S)-3-amino-2-phenylpyrrolidine-1-carboxylate;4-methylbenzenesulfonic acid;(2S,3S)-2-phenyl-N-[[2-propan-2-yloxy-5-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-amine?
The IUPAC name of benzyl (2S,3S)-3-amino-2-phenylpyrrolidine-1-carboxylate;4-methylbenzenesulfonic acid;(2S,3S)-2-phenyl-N-[[2-propan-2-yloxy-5-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-amine (CID 87801564) is benzyl (2S,3S)-3-amino-2-phenylpyrrolidine-1-carboxylate;4-methylbenzenesulfonic acid;(2S,3S)-2-phenyl-N-[[2-propan-2-yloxy-5-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-amine.
What is the SMILES notation for benzyl (2S,3S)-3-amino-2-phenylpyrrolidine-1-carboxylate;4-methylbenzenesulfonic acid;(2S,3S)-2-phenyl-N-[[2-propan-2-yloxy-5-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-amine?
The canonical SMILES for benzyl (2S,3S)-3-amino-2-phenylpyrrolidine-1-carboxylate;4-methylbenzenesulfonic acid;(2S,3S)-2-phenyl-N-[[2-propan-2-yloxy-5-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-amine is CC(C)Oc1ccc(OC(F)(F)F)cc1CN[C@H]1CCN[C@H]1c1ccccc1.Cc1ccc(S(=O)(=O)O)cc1.N[C@H]1CCN(C(=O)OCc2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of benzyl (2S,3S)-3-amino-2-phenylpyrrolidine-1-carboxylate;4-methylbenzenesulfonic acid;(2S,3S)-2-phenyl-N-[[2-propan-2-yloxy-5-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-amine?
The InChIKey is JAEVCBJVVMRQMU-HOTSTJDBSA-N. The full InChI is InChI=1S/C21H25F3N2O2.C18H20N2O2.C7H8O3S/c1-14(2)27-19-9-8-17(28-21(22,23)24)12-16(19)13-26-18-10-11-25-20(18)15-6-4-3-5-7-15;19-16-11-12-20(17(16)15-9-5-2-6-10-15)18(21)22-13-14-7-3-1-4-8-14;1-6-2-4-7(5-3-6)11(8,9)10/h3-9,12,14,18,20,25-26H,10-11,13H2,1-2H3;1-10,16-17H,11-13,19H2;2-5H,1H3,(H,8,9,10)/t18-,20-;16-,17-;/m00./s1.
What are the key properties of benzyl (2S,3S)-3-amino-2-phenylpyrrolidine-1-carboxylate;4-methylbenzenesulfonic acid;(2S,3S)-2-phenyl-N-[[2-propan-2-yloxy-5-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-amine?
benzyl (2S,3S)-3-amino-2-phenylpyrrolidine-1-carboxylate;4-methylbenzenesulfonic acid;(2S,3S)-2-phenyl-N-[[2-propan-2-yloxy-5-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-amine has a molecular weight of 863.01 g/mol, XLogP of 8.90, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S)-3-amino-2-phenylpyrrolidine-1-carboxylate;4-methylbenzenesulfonic acid;(2S,3S)-2-phenyl-N-[[2-propan-2-yloxy-5-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-amine is sourced from PubChem (CID 87801564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).