benzyl (2S)-1-[(2S)-3-cyclopropyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-2-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylate

C23H29F3O4 — CID 148881706

IUPACbenzyl (2S)-1-[(2S)-3-cyclopropyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-2-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)C(CC1CC1)C1(C(=O)OCc2ccccc2)C[C@H]1CC(F)(F)F
InChIInChI=1S/C23H29F3O4/c1-21(2,3)30-19(27)18(11-15-9-10-15)22(12-17(22)13-23(24,25)26)20(28)29-14-16-7-5-4-6-8-16/h4-8,15,17-18H,9-14H2,1-3H3/t17-,18?,22?/m0/s1
InChIKeyPDFACCBXLUFWMA-LYGNXSNRSA-N
MW426.48 g/mol
LogP5.45
Rot. Bonds8

About benzyl (2S)-1-[(2S)-3-cyclopropyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-2-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylate

benzyl (2S)-1-[(2S)-3-cyclopropyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-2-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylate (PubChem CID 148881706) has the molecular formula C23H29F3O4 and a molecular weight of 426.48 g/mol. Its IUPAC name is benzyl (2S)-1-[(2S)-3-cyclopropyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-2-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-[(2S)-3-cyclopropyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-2-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylate
PubChem CID148881706
Molecular FormulaC23H29F3O4
Molecular Weight426.48 g/mol
Exact Mass426.20
IUPAC Namebenzyl (2S)-1-[(2S)-3-cyclopropyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-2-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)C(CC1CC1)C1(C(=O)OCc2ccccc2)C[C@H]1CC(F)(F)F
InChIInChI=1S/C23H29F3O4/c1-21(2,3)30-19(27)18(11-15-9-10-15)22(12-17(22)13-23(24,25)26)20(28)29-14-16-7-5-4-6-8-16/h4-8,15,17-18H,9-14H2,1-3H3/t17-,18?,22?/m0/s1
InChIKeyPDFACCBXLUFWMA-LYGNXSNRSA-N
XLogP5.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.48
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl (2S)-1-[(2S)-3-cyclopropyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-2-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylate with MolForge

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Related Compounds

1-O,2-O-dibenzyl 1-O-tert-butyl (2R)-3-cyclopentylpropane-1,1,2-tricarboxylate
CID 139755556
benzyl N-[(2R)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 59199757
benzyl (2S)-3-cyclopropyl-2-methylpropanoate
CID 126562545
trans-benzyl (1S,2S)-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 11023608
5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate
CID 7022309
1-O-benzyl 4-O-tert-butyl 1-methylcyclohexane-1,4-dicarboxylate
CID 118208088
benzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopentane-1-carboxylate
CID 58560493
benzyl (2S)-3-cyclohexyl-2-[[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 59709687
benzyl 4-[2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperidine-1-carboxylate
CID 177321170
benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclobutyl-2-fluoropropanoate
CID 154714090
2-O-benzyl 1-O-tert-butyl (2R,4R)-4-hydroxy-2-methylpyrrolidine-1,2-dicarboxylate
CID 16757422
4-O-benzyl 1-O-methyl (2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]butanedioate
CID 58351846

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[(2S)-3-cyclopropyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-2-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylate?
The IUPAC name of benzyl (2S)-1-[(2S)-3-cyclopropyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-2-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylate (CID 148881706) is benzyl (2S)-1-[(2S)-3-cyclopropyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-2-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylate.
What is the SMILES notation for benzyl (2S)-1-[(2S)-3-cyclopropyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-2-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylate?
The canonical SMILES for benzyl (2S)-1-[(2S)-3-cyclopropyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-2-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylate is CC(C)(C)OC(=O)C(CC1CC1)C1(C(=O)OCc2ccccc2)C[C@H]1CC(F)(F)F.
What is the InChIKey of benzyl (2S)-1-[(2S)-3-cyclopropyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-2-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylate?
The InChIKey is PDFACCBXLUFWMA-LYGNXSNRSA-N. The full InChI is InChI=1S/C23H29F3O4/c1-21(2,3)30-19(27)18(11-15-9-10-15)22(12-17(22)13-23(24,25)26)20(28)29-14-16-7-5-4-6-8-16/h4-8,15,17-18H,9-14H2,1-3H3/t17-,18?,22?/m0/s1.
What are the key properties of benzyl (2S)-1-[(2S)-3-cyclopropyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-2-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylate?
benzyl (2S)-1-[(2S)-3-cyclopropyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-2-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylate has a molecular weight of 426.48 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-[(2S)-3-cyclopropyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-2-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 148881706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).