tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)propanoate

C30H34N2O4 — CID 10323140

IUPACtert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)propanoate
SMILESCc1ncc(C[C@H](N=C(c2ccccc2)c2ccccc2)C(=O)OC(C)(C)C)c2c1OC(C)(C)OC2
InChIInChI=1S/C30H34N2O4/c1-20-27-24(19-34-30(5,6)35-27)23(18-31-20)17-25(28(33)36-29(2,3)4)32-26(21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,18,25H,17,19H2,1-6H3/t25-/m0/s1
InChIKeyFQCUVJVQFKZOHW-VWLOTQADSA-N
MW486.61 g/mol
LogP5.83
Rot. Bonds6

About tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)propanoate

tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)propanoate (PubChem CID 10323140) has the molecular formula C30H34N2O4 and a molecular weight of 486.61 g/mol. Its IUPAC name is tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)propanoate
PubChem CID10323140
Molecular FormulaC30H34N2O4
Molecular Weight486.61 g/mol
Exact Mass486.25
IUPAC Nametert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)propanoate
SMILESCc1ncc(C[C@H](N=C(c2ccccc2)c2ccccc2)C(=O)OC(C)(C)C)c2c1OC(C)(C)OC2
InChIInChI=1S/C30H34N2O4/c1-20-27-24(19-34-30(5,6)35-27)23(18-31-20)17-25(28(33)36-29(2,3)4)32-26(21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,18,25H,17,19H2,1-6H3/t25-/m0/s1
InChIKeyFQCUVJVQFKZOHW-VWLOTQADSA-N
XLogP5.83
TPSA70.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.61
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)propanoate?
The IUPAC name of tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)propanoate (CID 10323140) is tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)propanoate.
What is the SMILES notation for tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)propanoate?
The canonical SMILES for tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)propanoate is Cc1ncc(C[C@H](N=C(c2ccccc2)c2ccccc2)C(=O)OC(C)(C)C)c2c1OC(C)(C)OC2.
What is the InChIKey of tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)propanoate?
The InChIKey is FQCUVJVQFKZOHW-VWLOTQADSA-N. The full InChI is InChI=1S/C30H34N2O4/c1-20-27-24(19-34-30(5,6)35-27)23(18-31-20)17-25(28(33)36-29(2,3)4)32-26(21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,18,25H,17,19H2,1-6H3/t25-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)propanoate?
tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)propanoate has a molecular weight of 486.61 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)propanoate is sourced from PubChem (CID 10323140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).