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

C21H27F3N2O6 — CID 71294489

IUPACtrans-(1S,2R)-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCO[C@@H]([C@@H]1CCCN1)[C@@H](C)C(=O)N[C@@]1(C(=O)O)C[C@@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N2O4.C2HF3O2/c1-12(16(25-2)15-9-6-10-20-15)17(22)21-19(18(23)24)11-14(19)13-7-4-3-5-8-13;3-2(4,5)1(6)7/h3-5,7-8,12,14-16,20H,6,9-11H2,1-2H3,(H,21,22)(H,23,24);(H,6,7)/t12-,14-,15+,16-,19+;/m1./s1
InChIKeyVXPCBLNJSPZQJQ-WEUTYEJWSA-N
MW460.45 g/mol
LogP2.15
Rot. Bonds7

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

trans-(1S,2R)-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 71294489) has the molecular formula C21H27F3N2O6 and a molecular weight of 460.45 g/mol. Its IUPAC name is trans-(1S,2R)-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID71294489
Molecular FormulaC21H27F3N2O6
Molecular Weight460.45 g/mol
Exact Mass460.18
IUPAC Nametrans-(1S,2R)-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCO[C@@H]([C@@H]1CCCN1)[C@@H](C)C(=O)N[C@@]1(C(=O)O)C[C@@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N2O4.C2HF3O2/c1-12(16(25-2)15-9-6-10-20-15)17(22)21-19(18(23)24)11-14(19)13-7-4-3-5-8-13;3-2(4,5)1(6)7/h3-5,7-8,12,14-16,20H,6,9-11H2,1-2H3,(H,21,22)(H,23,24);(H,6,7)/t12-,14-,15+,16-,19+;/m1./s1
InChIKeyVXPCBLNJSPZQJQ-WEUTYEJWSA-N
XLogP2.15
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of trans-(1S,2R)-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 71294489) is trans-(1S,2R)-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for trans-(1S,2R)-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for trans-(1S,2R)-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid is CO[C@@H]([C@@H]1CCCN1)[C@@H](C)C(=O)N[C@@]1(C(=O)O)C[C@@H]1c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of trans-(1S,2R)-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is VXPCBLNJSPZQJQ-WEUTYEJWSA-N. The full InChI is InChI=1S/C19H26N2O4.C2HF3O2/c1-12(16(25-2)15-9-6-10-20-15)17(22)21-19(18(23)24)11-14(19)13-7-4-3-5-8-13;3-2(4,5)1(6)7/h3-5,7-8,12,14-16,20H,6,9-11H2,1-2H3,(H,21,22)(H,23,24);(H,6,7)/t12-,14-,15+,16-,19+;/m1./s1.
What are the key properties of trans-(1S,2R)-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
trans-(1S,2R)-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 460.45 g/mol, XLogP of 2.15, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71294489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).