benzyl (2S,3R)-2-[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate

C21H27F3N2O5 — CID 10765704

IUPACbenzyl (2S,3R)-2-[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate
SMILESCCOC(=O)[C@@H](C(C)C)[C@H]1[C@H](NC(=O)C(F)(F)F)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H27F3N2O5/c1-4-30-18(27)16(13(2)3)17-15(25-19(28)21(22,23)24)10-11-26(17)20(29)31-12-14-8-6-5-7-9-14/h5-9,13,15-17H,4,10-12H2,1-3H3,(H,25,28)/t15-,16+,17-/m1/s1
InChIKeyLEFNDSATCIPOAL-IXDOHACOSA-N
MW444.45 g/mol
LogP3.28
Rot. Bonds7

About benzyl (2S,3R)-2-[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate

benzyl (2S,3R)-2-[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate (PubChem CID 10765704) has the molecular formula C21H27F3N2O5 and a molecular weight of 444.45 g/mol. Its IUPAC name is benzyl (2S,3R)-2-[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3R)-2-[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate
PubChem CID10765704
Molecular FormulaC21H27F3N2O5
Molecular Weight444.45 g/mol
Exact Mass444.19
IUPAC Namebenzyl (2S,3R)-2-[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate
SMILESCCOC(=O)[C@@H](C(C)C)[C@H]1[C@H](NC(=O)C(F)(F)F)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H27F3N2O5/c1-4-30-18(27)16(13(2)3)17-15(25-19(28)21(22,23)24)10-11-26(17)20(29)31-12-14-8-6-5-7-9-14/h5-9,13,15-17H,4,10-12H2,1-3H3,(H,25,28)/t15-,16+,17-/m1/s1
InChIKeyLEFNDSATCIPOAL-IXDOHACOSA-N
XLogP3.28
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R)-2-[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,3R)-2-[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate (CID 10765704) is benzyl (2S,3R)-2-[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3R)-2-[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,3R)-2-[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate is CCOC(=O)[C@@H](C(C)C)[C@H]1[C@H](NC(=O)C(F)(F)F)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3R)-2-[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is LEFNDSATCIPOAL-IXDOHACOSA-N. The full InChI is InChI=1S/C21H27F3N2O5/c1-4-30-18(27)16(13(2)3)17-15(25-19(28)21(22,23)24)10-11-26(17)20(29)31-12-14-8-6-5-7-9-14/h5-9,13,15-17H,4,10-12H2,1-3H3,(H,25,28)/t15-,16+,17-/m1/s1.
What are the key properties of benzyl (2S,3R)-2-[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate?
benzyl (2S,3R)-2-[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 444.45 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R)-2-[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 10765704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).