tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,3-dihydro-1H-inden-5-yl)propanoate

C29H31NO2 — CID 138660301

IUPACtert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,3-dihydro-1H-inden-5-yl)propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc2c(c1)CCC2)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H31NO2/c1-29(2,3)32-28(31)26(20-21-17-18-22-15-10-16-25(22)19-21)30-27(23-11-6-4-7-12-23)24-13-8-5-9-14-24/h4-9,11-14,17-19,26H,10,15-16,20H2,1-3H3/t26-/m0/s1
InChIKeyDAFFVGAAIIAZON-SANMLTNESA-N
MW425.57 g/mol
LogP5.97
Rot. Bonds6

About tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,3-dihydro-1H-inden-5-yl)propanoate

tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,3-dihydro-1H-inden-5-yl)propanoate (PubChem CID 138660301) has the molecular formula C29H31NO2 and a molecular weight of 425.57 g/mol. Its IUPAC name is tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,3-dihydro-1H-inden-5-yl)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,3-dihydro-1H-inden-5-yl)propanoate
PubChem CID138660301
Molecular FormulaC29H31NO2
Molecular Weight425.57 g/mol
Exact Mass425.24
IUPAC Nametert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,3-dihydro-1H-inden-5-yl)propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc2c(c1)CCC2)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H31NO2/c1-29(2,3)32-28(31)26(20-21-17-18-22-15-10-16-25(22)19-21)30-27(23-11-6-4-7-12-23)24-13-8-5-9-14-24/h4-9,11-14,17-19,26H,10,15-16,20H2,1-3H3/t26-/m0/s1
InChIKeyDAFFVGAAIIAZON-SANMLTNESA-N
XLogP5.97
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-(benzhydrylideneamino)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoate
CID 138660032
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tert-butyl 2-(benzhydrylideneamino)-3-(4-cyanophenyl)propanoate
CID 72980343
tert-butyl 2-(benzhydrylideneamino)-3-(2-pyridin-2-yl-4-pyridinyl)propanoate
CID 134907500
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CID 16658432
tert-butyl 2-(benzhydrylideneamino)-3-(2-iodophenyl)propanoate
CID 74369383
tert-butyl (2R)-2-(benzhydrylideneamino)-3-dimethylsilylpropanoate
CID 174032686
tert-butyl (2R)-2-(benzhydrylideneamino)-3-(3,5-difluoro-2-iodo-6-methoxyphenyl)propanoate
CID 177062623
tert-butyl (2R)-2-(benzhydrylideneamino)hexanoate
CID 102116067
tert-butyl (2S)-2-(benzhydrylideneamino)-4-methylpent-4-enoate
CID 11360059
tert-butyl 2-(benzhydrylideneamino)-4-methylpent-4-enoate
CID 11725386
tert-butyl (2S)-2-(benzhydrylideneamino)-4-methoxybutanoate
CID 125473245

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,3-dihydro-1H-inden-5-yl)propanoate?
The IUPAC name of tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,3-dihydro-1H-inden-5-yl)propanoate (CID 138660301) is tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,3-dihydro-1H-inden-5-yl)propanoate.
What is the SMILES notation for tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,3-dihydro-1H-inden-5-yl)propanoate?
The canonical SMILES for tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,3-dihydro-1H-inden-5-yl)propanoate is CC(C)(C)OC(=O)[C@H](Cc1ccc2c(c1)CCC2)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,3-dihydro-1H-inden-5-yl)propanoate?
The InChIKey is DAFFVGAAIIAZON-SANMLTNESA-N. The full InChI is InChI=1S/C29H31NO2/c1-29(2,3)32-28(31)26(20-21-17-18-22-15-10-16-25(22)19-21)30-27(23-11-6-4-7-12-23)24-13-8-5-9-14-24/h4-9,11-14,17-19,26H,10,15-16,20H2,1-3H3/t26-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,3-dihydro-1H-inden-5-yl)propanoate?
tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,3-dihydro-1H-inden-5-yl)propanoate has a molecular weight of 425.57 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,3-dihydro-1H-inden-5-yl)propanoate is sourced from PubChem (CID 138660301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).