trans-benzyl (1S,2R)-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylate;2,2,2-trifluoroacetic acid

C28H33F3N2O6 — CID 70979740

IUPACtrans-benzyl (1S,2R)-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCO[C@@H]([C@@H]1CCCN1)[C@@H](C)C(=O)N[C@@]1(C(=O)OCc2ccccc2)C[C@@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H32N2O4.C2HF3O2/c1-18(23(31-2)22-14-9-15-27-22)24(29)28-26(16-21(26)20-12-7-4-8-13-20)25(30)32-17-19-10-5-3-6-11-19;3-2(4,5)1(6)7/h3-8,10-13,18,21-23,27H,9,14-17H2,1-2H3,(H,28,29);(H,6,7)/t18-,21-,22+,23-,26+;/m1./s1
InChIKeyTXKVYIWZCKEZDP-JXXLMNQYSA-N
MW550.57 g/mol
LogP3.81
Rot. Bonds9

About trans-benzyl (1S,2R)-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylate;2,2,2-trifluoroacetic acid

trans-benzyl (1S,2R)-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 70979740) has the molecular formula C28H33F3N2O6 and a molecular weight of 550.57 g/mol. Its IUPAC name is trans-benzyl (1S,2R)-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametrans-benzyl (1S,2R)-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID70979740
Molecular FormulaC28H33F3N2O6
Molecular Weight550.57 g/mol
Exact Mass550.23
IUPAC Nametrans-benzyl (1S,2R)-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCO[C@@H]([C@@H]1CCCN1)[C@@H](C)C(=O)N[C@@]1(C(=O)OCc2ccccc2)C[C@@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H32N2O4.C2HF3O2/c1-18(23(31-2)22-14-9-15-27-22)24(29)28-26(16-21(26)20-12-7-4-8-13-20)25(30)32-17-19-10-5-3-6-11-19;3-2(4,5)1(6)7/h3-8,10-13,18,21-23,27H,9,14-17H2,1-2H3,(H,28,29);(H,6,7)/t18-,21-,22+,23-,26+;/m1./s1
InChIKeyTXKVYIWZCKEZDP-JXXLMNQYSA-N
XLogP3.81
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.57
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze trans-benzyl (1S,2R)-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylate;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-benzyl (1S,2R)-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of trans-benzyl (1S,2R)-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylate;2,2,2-trifluoroacetic acid (CID 70979740) is trans-benzyl (1S,2R)-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for trans-benzyl (1S,2R)-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for trans-benzyl (1S,2R)-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylate;2,2,2-trifluoroacetic acid is CO[C@@H]([C@@H]1CCCN1)[C@@H](C)C(=O)N[C@@]1(C(=O)OCc2ccccc2)C[C@@H]1c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of trans-benzyl (1S,2R)-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is TXKVYIWZCKEZDP-JXXLMNQYSA-N. The full InChI is InChI=1S/C26H32N2O4.C2HF3O2/c1-18(23(31-2)22-14-9-15-27-22)24(29)28-26(16-21(26)20-12-7-4-8-13-20)25(30)32-17-19-10-5-3-6-11-19;3-2(4,5)1(6)7/h3-8,10-13,18,21-23,27H,9,14-17H2,1-2H3,(H,28,29);(H,6,7)/t18-,21-,22+,23-,26+;/m1./s1.
What are the key properties of trans-benzyl (1S,2R)-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylate;2,2,2-trifluoroacetic acid?
trans-benzyl (1S,2R)-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 550.57 g/mol, XLogP of 3.81, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-benzyl (1S,2R)-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70979740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).