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

C21H25F3N2O5 — CID 89428087

IUPACtrans-(2,2,2-trifluoroacetyl) (1S,2R)-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylate
SMILESCO[C@@H]([C@@H]1CCCN1)[C@@H](C)C(=O)N[C@@]1(C(=O)OC(=O)C(F)(F)F)C[C@@H]1c1ccccc1
InChIInChI=1S/C21H25F3N2O5/c1-12(16(30-2)15-9-6-10-25-15)17(27)26-20(18(28)31-19(29)21(22,23)24)11-14(20)13-7-4-3-5-8-13/h3-5,7-8,12,14-16,25H,6,9-11H2,1-2H3,(H,26,27)/t12-,14-,15+,16-,20+/m1/s1
InChIKeyPVUOLGKOTDOVFR-CTXHMNPMSA-N
MW442.43 g/mol
LogP2.06
Rot. Bonds7

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

trans-(2,2,2-trifluoroacetyl) (1S,2R)-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylate (PubChem CID 89428087) has the molecular formula C21H25F3N2O5 and a molecular weight of 442.43 g/mol. Its IUPAC name is trans-(2,2,2-trifluoroacetyl) (1S,2R)-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-(2,2,2-trifluoroacetyl) (1S,2R)-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylate
PubChem CID89428087
Molecular FormulaC21H25F3N2O5
Molecular Weight442.43 g/mol
Exact Mass442.17
IUPAC Nametrans-(2,2,2-trifluoroacetyl) (1S,2R)-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylate
SMILESCO[C@@H]([C@@H]1CCCN1)[C@@H](C)C(=O)N[C@@]1(C(=O)OC(=O)C(F)(F)F)C[C@@H]1c1ccccc1
InChIInChI=1S/C21H25F3N2O5/c1-12(16(30-2)15-9-6-10-25-15)17(27)26-20(18(28)31-19(29)21(22,23)24)11-14(20)13-7-4-3-5-8-13/h3-5,7-8,12,14-16,25H,6,9-11H2,1-2H3,(H,26,27)/t12-,14-,15+,16-,20+/m1/s1
InChIKeyPVUOLGKOTDOVFR-CTXHMNPMSA-N
XLogP2.06
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(2,2,2-trifluoroacetyl) (1S,2R)-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylate?
The IUPAC name of trans-(2,2,2-trifluoroacetyl) (1S,2R)-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylate (CID 89428087) is trans-(2,2,2-trifluoroacetyl) (1S,2R)-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-(2,2,2-trifluoroacetyl) (1S,2R)-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylate?
The canonical SMILES for trans-(2,2,2-trifluoroacetyl) (1S,2R)-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylate is CO[C@@H]([C@@H]1CCCN1)[C@@H](C)C(=O)N[C@@]1(C(=O)OC(=O)C(F)(F)F)C[C@@H]1c1ccccc1.
What is the InChIKey of trans-(2,2,2-trifluoroacetyl) (1S,2R)-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylate?
The InChIKey is PVUOLGKOTDOVFR-CTXHMNPMSA-N. The full InChI is InChI=1S/C21H25F3N2O5/c1-12(16(30-2)15-9-6-10-25-15)17(27)26-20(18(28)31-19(29)21(22,23)24)11-14(20)13-7-4-3-5-8-13/h3-5,7-8,12,14-16,25H,6,9-11H2,1-2H3,(H,26,27)/t12-,14-,15+,16-,20+/m1/s1.
What are the key properties of trans-(2,2,2-trifluoroacetyl) (1S,2R)-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylate?
trans-(2,2,2-trifluoroacetyl) (1S,2R)-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylate has a molecular weight of 442.43 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2,2,2-trifluoroacetyl) (1S,2R)-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 89428087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).