tert-butyl (1S)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[3-(trifluoromethyl)phenyl]methyl]-2-oxocyclopentane-1-carboxylate

C23H30F3NO5 — CID 46855704

IUPACtert-butyl (1S)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[3-(trifluoromethyl)phenyl]methyl]-2-oxocyclopentane-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H](c1cccc(C(F)(F)F)c1)[C@@]1(C(=O)OC(C)(C)C)CCCC1=O
InChIInChI=1S/C23H30F3NO5/c1-20(2,3)31-18(29)22(12-8-11-16(22)28)17(27-19(30)32-21(4,5)6)14-9-7-10-15(13-14)23(24,25)26/h7,9-10,13,17H,8,11-12H2,1-6H3,(H,27,30)/t17-,22-/m1/s1
InChIKeyQRDQZCAUSRBFQX-VGOFRKELSA-N
MW457.49 g/mol
LogP5.35
Rot. Bonds4

About tert-butyl (1S)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[3-(trifluoromethyl)phenyl]methyl]-2-oxocyclopentane-1-carboxylate

tert-butyl (1S)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[3-(trifluoromethyl)phenyl]methyl]-2-oxocyclopentane-1-carboxylate (PubChem CID 46855704) has the molecular formula C23H30F3NO5 and a molecular weight of 457.49 g/mol. Its IUPAC name is tert-butyl (1S)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[3-(trifluoromethyl)phenyl]methyl]-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[3-(trifluoromethyl)phenyl]methyl]-2-oxocyclopentane-1-carboxylate
PubChem CID46855704
Molecular FormulaC23H30F3NO5
Molecular Weight457.49 g/mol
Exact Mass457.21
IUPAC Nametert-butyl (1S)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[3-(trifluoromethyl)phenyl]methyl]-2-oxocyclopentane-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H](c1cccc(C(F)(F)F)c1)[C@@]1(C(=O)OC(C)(C)C)CCCC1=O
InChIInChI=1S/C23H30F3NO5/c1-20(2,3)31-18(29)22(12-8-11-16(22)28)17(27-19(30)32-21(4,5)6)14-9-7-10-15(13-14)23(24,25)26/h7,9-10,13,17H,8,11-12H2,1-6H3,(H,27,30)/t17-,22-/m1/s1
InChIKeyQRDQZCAUSRBFQX-VGOFRKELSA-N
XLogP5.35
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.49
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 tert-butyl (1S)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[3-(trifluoromethyl)phenyl]methyl]-2-oxocyclopentane-1-carboxylate?
The IUPAC name of tert-butyl (1S)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[3-(trifluoromethyl)phenyl]methyl]-2-oxocyclopentane-1-carboxylate (CID 46855704) is tert-butyl (1S)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[3-(trifluoromethyl)phenyl]methyl]-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for tert-butyl (1S)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[3-(trifluoromethyl)phenyl]methyl]-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for tert-butyl (1S)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[3-(trifluoromethyl)phenyl]methyl]-2-oxocyclopentane-1-carboxylate is CC(C)(C)OC(=O)N[C@H](c1cccc(C(F)(F)F)c1)[C@@]1(C(=O)OC(C)(C)C)CCCC1=O.
What is the InChIKey of tert-butyl (1S)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[3-(trifluoromethyl)phenyl]methyl]-2-oxocyclopentane-1-carboxylate?
The InChIKey is QRDQZCAUSRBFQX-VGOFRKELSA-N. The full InChI is InChI=1S/C23H30F3NO5/c1-20(2,3)31-18(29)22(12-8-11-16(22)28)17(27-19(30)32-21(4,5)6)14-9-7-10-15(13-14)23(24,25)26/h7,9-10,13,17H,8,11-12H2,1-6H3,(H,27,30)/t17-,22-/m1/s1.
What are the key properties of tert-butyl (1S)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[3-(trifluoromethyl)phenyl]methyl]-2-oxocyclopentane-1-carboxylate?
tert-butyl (1S)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[3-(trifluoromethyl)phenyl]methyl]-2-oxocyclopentane-1-carboxylate has a molecular weight of 457.49 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[3-(trifluoromethyl)phenyl]methyl]-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 46855704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).