(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-oxolane-2-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetate

C20H24ClF3N3O5- — CID 131744238

IUPAC(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-oxolane-2-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetate
SMILESNCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCO1.O=C([O-])C(F)(F)F
InChIInChI=1S/C18H24ClN3O3.C2HF3O2/c19-14-6-5-12(10-20)13(9-14)11-21-17(23)15-3-1-7-22(15)18(24)16-4-2-8-25-16;3-2(4,5)1(6)7/h5-6,9,15-16H,1-4,7-8,10-11,20H2,(H,21,23);(H,6,7)/p-1/t15-,16+;/m0./s1
InChIKeyJFQWVRJELPPTBP-IDVLALEDSA-M
MW478.88 g/mol
LogP0.88
Rot. Bonds5

About (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-oxolane-2-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetate

(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-oxolane-2-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetate (PubChem CID 131744238) has the molecular formula C20H24ClF3N3O5- and a molecular weight of 478.88 g/mol. Its IUPAC name is (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-oxolane-2-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-oxolane-2-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetate
PubChem CID131744238
Molecular FormulaC20H24ClF3N3O5-
Molecular Weight478.88 g/mol
Exact Mass478.14
IUPAC Name(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-oxolane-2-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetate
SMILESNCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCO1.O=C([O-])C(F)(F)F
InChIInChI=1S/C18H24ClN3O3.C2HF3O2/c19-14-6-5-12(10-20)13(9-14)11-21-17(23)15-3-1-7-22(15)18(24)16-4-2-8-25-16;3-2(4,5)1(6)7/h5-6,9,15-16H,1-4,7-8,10-11,20H2,(H,21,23);(H,6,7)/p-1/t15-,16+;/m0./s1
InChIKeyJFQWVRJELPPTBP-IDVLALEDSA-M
XLogP0.88
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.88
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 76310539
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-oxolane-2-carbonyl]pyrrolidine-2-carboxamide
CID 76072670
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-4,4-difluoro-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 73775172
[(2S)-2-[(2S)-2-[[2-(aminomethyl)-5-chlorophenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl] 2,2,2-trifluoroacetate
CID 76072552
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(1,3-dihydro-2-benzofuran-1-carbonyl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 76072577
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-oxolane-2-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 76072669
[(2R)-1-[[2-(aminomethyl)-5-chlorophenyl]methyl-[(2S)-piperidine-2-carbonyl]amino]-3,3-dimethyl-1-oxobutan-2-yl] 2,2,2-trifluoroacetate
CID 89824864
[(2R)-1-[(3S)-3-[[2-(aminomethyl)-5-chlorophenyl]methylcarbamoyl]morpholin-4-yl]-3,3-dimethyl-1-oxobutan-2-yl] 2,2,2-trifluoroacetate
CID 89824915
[(2R)-1-[(2S)-2-[[2-(aminomethyl)-5-chlorophenyl]methylcarbamoyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] 2,2,2-trifluoroacetate
CID 117842829
[(2R)-1-[(2S)-2-[[2-(aminomethyl)-5-chlorophenyl]methylcarbamoyl]-4-methylpiperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] 2,2,2-trifluoroacetate
CID 117842953
[1-[(2S,4S)-2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] acetate
CID 117872900
[1-[(2S,4S)-2-[[2-(aminomethyl)-5-chlorophenyl]methylcarbamoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] 2,2,2-trifluoroacetate
CID 117873242

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-oxolane-2-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetate?
The IUPAC name of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-oxolane-2-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetate (CID 131744238) is (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-oxolane-2-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetate.
What is the SMILES notation for (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-oxolane-2-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetate?
The canonical SMILES for (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-oxolane-2-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetate is NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCO1.O=C([O-])C(F)(F)F.
What is the InChIKey of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-oxolane-2-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetate?
The InChIKey is JFQWVRJELPPTBP-IDVLALEDSA-M. The full InChI is InChI=1S/C18H24ClN3O3.C2HF3O2/c19-14-6-5-12(10-20)13(9-14)11-21-17(23)15-3-1-7-22(15)18(24)16-4-2-8-25-16;3-2(4,5)1(6)7/h5-6,9,15-16H,1-4,7-8,10-11,20H2,(H,21,23);(H,6,7)/p-1/t15-,16+;/m0./s1.
What are the key properties of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-oxolane-2-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetate?
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-oxolane-2-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 478.88 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-oxolane-2-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 131744238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).