tert-butyl 2-[(1R,3S)-1,3-dimethyl-1,3-diphenylisoindol-2-yl]oxypropanoate

C29H33NO3 — CID 11797520

IUPACtert-butyl 2-[(1R,3S)-1,3-dimethyl-1,3-diphenylisoindol-2-yl]oxypropanoate
SMILESCC(ON1[C@@](C)(c2ccccc2)c2ccccc2[C@@]1(C)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H33NO3/c1-21(26(31)32-27(2,3)4)33-30-28(5,22-15-9-7-10-16-22)24-19-13-14-20-25(24)29(30,6)23-17-11-8-12-18-23/h7-21H,1-6H3/t21?,28-,29+
InChIKeyPOTBVMUBRGNTRQ-SBCITRRXSA-N
MW443.59 g/mol
LogP6.19
Rot. Bonds5

About tert-butyl 2-[(1R,3S)-1,3-dimethyl-1,3-diphenylisoindol-2-yl]oxypropanoate

tert-butyl 2-[(1R,3S)-1,3-dimethyl-1,3-diphenylisoindol-2-yl]oxypropanoate (PubChem CID 11797520) has the molecular formula C29H33NO3 and a molecular weight of 443.59 g/mol. Its IUPAC name is tert-butyl 2-[(1R,3S)-1,3-dimethyl-1,3-diphenylisoindol-2-yl]oxypropanoate.

Molecular Properties

Compound Nametert-butyl 2-[(1R,3S)-1,3-dimethyl-1,3-diphenylisoindol-2-yl]oxypropanoate
PubChem CID11797520
Molecular FormulaC29H33NO3
Molecular Weight443.59 g/mol
Exact Mass443.25
IUPAC Nametert-butyl 2-[(1R,3S)-1,3-dimethyl-1,3-diphenylisoindol-2-yl]oxypropanoate
SMILESCC(ON1[C@@](C)(c2ccccc2)c2ccccc2[C@@]1(C)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H33NO3/c1-21(26(31)32-27(2,3)4)33-30-28(5,22-15-9-7-10-16-22)24-19-13-14-20-25(24)29(30,6)23-17-11-8-12-18-23/h7-21H,1-6H3/t21?,28-,29+
InChIKeyPOTBVMUBRGNTRQ-SBCITRRXSA-N
XLogP6.19
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1R,3S)-1,3-dimethyl-1,3-diphenylisoindol-2-yl]oxypropanoate?
The IUPAC name of tert-butyl 2-[(1R,3S)-1,3-dimethyl-1,3-diphenylisoindol-2-yl]oxypropanoate (CID 11797520) is tert-butyl 2-[(1R,3S)-1,3-dimethyl-1,3-diphenylisoindol-2-yl]oxypropanoate.
What is the SMILES notation for tert-butyl 2-[(1R,3S)-1,3-dimethyl-1,3-diphenylisoindol-2-yl]oxypropanoate?
The canonical SMILES for tert-butyl 2-[(1R,3S)-1,3-dimethyl-1,3-diphenylisoindol-2-yl]oxypropanoate is CC(ON1[C@@](C)(c2ccccc2)c2ccccc2[C@@]1(C)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(1R,3S)-1,3-dimethyl-1,3-diphenylisoindol-2-yl]oxypropanoate?
The InChIKey is POTBVMUBRGNTRQ-SBCITRRXSA-N. The full InChI is InChI=1S/C29H33NO3/c1-21(26(31)32-27(2,3)4)33-30-28(5,22-15-9-7-10-16-22)24-19-13-14-20-25(24)29(30,6)23-17-11-8-12-18-23/h7-21H,1-6H3/t21?,28-,29+.
What are the key properties of tert-butyl 2-[(1R,3S)-1,3-dimethyl-1,3-diphenylisoindol-2-yl]oxypropanoate?
tert-butyl 2-[(1R,3S)-1,3-dimethyl-1,3-diphenylisoindol-2-yl]oxypropanoate has a molecular weight of 443.59 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1R,3S)-1,3-dimethyl-1,3-diphenylisoindol-2-yl]oxypropanoate is sourced from PubChem (CID 11797520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).