tert-butyl (2R,3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-2,3-dihydroindole-1-carboxylate

C25H32N2O4 — CID 134960195

IUPACtert-butyl (2R,3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)NC[C@H]1c2ccccc2N(C(=O)OC(C)(C)C)[C@H]1c1ccccc1
InChIInChI=1S/C25H32N2O4/c1-24(2,3)30-22(28)26-16-19-18-14-10-11-15-20(18)27(23(29)31-25(4,5)6)21(19)17-12-8-7-9-13-17/h7-15,19,21H,16H2,1-6H3,(H,26,28)/t19-,21-/m0/s1
InChIKeyAFZSNKSHNBRVSL-FPOVZHCZSA-N
MW424.54 g/mol
LogP5.79
Rot. Bonds3

About tert-butyl (2R,3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-2,3-dihydroindole-1-carboxylate

tert-butyl (2R,3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-2,3-dihydroindole-1-carboxylate (PubChem CID 134960195) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is tert-butyl (2R,3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-2,3-dihydroindole-1-carboxylate
PubChem CID134960195
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Nametert-butyl (2R,3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)NC[C@H]1c2ccccc2N(C(=O)OC(C)(C)C)[C@H]1c1ccccc1
InChIInChI=1S/C25H32N2O4/c1-24(2,3)30-22(28)26-16-19-18-14-10-11-15-20(18)27(23(29)31-25(4,5)6)21(19)17-12-8-7-9-13-17/h7-15,19,21H,16H2,1-6H3,(H,26,28)/t19-,21-/m0/s1
InChIKeyAFZSNKSHNBRVSL-FPOVZHCZSA-N
XLogP5.79
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2R,3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-2,3-dihydroindole-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl (2R,3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-2,3-dihydroindole-1-carboxylate (CID 134960195) is tert-butyl (2R,3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)NC[C@H]1c2ccccc2N(C(=O)OC(C)(C)C)[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl (2R,3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-2,3-dihydroindole-1-carboxylate?
The InChIKey is AFZSNKSHNBRVSL-FPOVZHCZSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-24(2,3)30-22(28)26-16-19-18-14-10-11-15-20(18)27(23(29)31-25(4,5)6)21(19)17-12-8-7-9-13-17/h7-15,19,21H,16H2,1-6H3,(H,26,28)/t19-,21-/m0/s1.
What are the key properties of tert-butyl (2R,3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-2,3-dihydroindole-1-carboxylate?
tert-butyl (2R,3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-2,3-dihydroindole-1-carboxylate has a molecular weight of 424.54 g/mol, XLogP of 5.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 134960195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).