tert-butyl (2R)-2-(benzhydrylideneamino)-5-oxo-5-pyridin-3-ylpentanoate

C27H28N2O3 — CID 46873349

IUPACtert-butyl (2R)-2-(benzhydrylideneamino)-5-oxo-5-pyridin-3-ylpentanoate
SMILESCC(C)(C)OC(=O)[C@@H](CCC(=O)c1cccnc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H28N2O3/c1-27(2,3)32-26(31)23(16-17-24(30)22-15-10-18-28-19-22)29-25(20-11-6-4-7-12-20)21-13-8-5-9-14-21/h4-15,18-19,23H,16-17H2,1-3H3/t23-/m1/s1
InChIKeyPEIPGENEDZVXCZ-HSZRJFAPSA-N
MW428.53 g/mol
LogP5.29
Rot. Bonds8

About tert-butyl (2R)-2-(benzhydrylideneamino)-5-oxo-5-pyridin-3-ylpentanoate

tert-butyl (2R)-2-(benzhydrylideneamino)-5-oxo-5-pyridin-3-ylpentanoate (PubChem CID 46873349) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is tert-butyl (2R)-2-(benzhydrylideneamino)-5-oxo-5-pyridin-3-ylpentanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(benzhydrylideneamino)-5-oxo-5-pyridin-3-ylpentanoate
PubChem CID46873349
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Nametert-butyl (2R)-2-(benzhydrylideneamino)-5-oxo-5-pyridin-3-ylpentanoate
SMILESCC(C)(C)OC(=O)[C@@H](CCC(=O)c1cccnc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H28N2O3/c1-27(2,3)32-26(31)23(16-17-24(30)22-15-10-18-28-19-22)29-25(20-11-6-4-7-12-20)21-13-8-5-9-14-21/h4-15,18-19,23H,16-17H2,1-3H3/t23-/m1/s1
InChIKeyPEIPGENEDZVXCZ-HSZRJFAPSA-N
XLogP5.29
TPSA68.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-(benzhydrylideneamino)hexanoate
CID 102116067
tert-butyl (2S)-2-(benzhydrylideneamino)-4-methoxybutanoate
CID 125473245
tert-butyl (2S)-2-(benzhydrylideneamino)hex-5-enoate
CID 58911908
9-O-tert-butyl 1-O-methyl (2R)-8-(benzhydrylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxononanedioate
CID 178139037
tert-butyl (2R)-2-(benzhydrylideneamino)-3-dimethylsilylpropanoate
CID 174032686
tert-butyl (2S)-2-(benzhydrylideneamino)-4-methylpent-4-enoate
CID 11360059
tert-butyl 2-(benzhydrylideneamino)-4-methylpent-4-enoate
CID 11725386
5-O-tert-butyl 1-O-methyl 4-(benzhydrylideneamino)-2-methylpentanedioate
CID 73300495
tert-butyl 2-(benzhydrylideneamino)-3-(2-pyridin-2-yl-4-pyridinyl)propanoate
CID 134907500
tert-butyl 3-oxo-3-pyridin-3-ylpropanoate
CID 22925074
tert-butyl 2-(benzhydrylideneamino)-3-(2-iodophenyl)propanoate
CID 74369383
tert-butyl (2S)-2-(benzhydrylideneamino)-4-(3-oxocyclohexen-1-yl)butanoate
CID 16658432

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(benzhydrylideneamino)-5-oxo-5-pyridin-3-ylpentanoate?
The IUPAC name of tert-butyl (2R)-2-(benzhydrylideneamino)-5-oxo-5-pyridin-3-ylpentanoate (CID 46873349) is tert-butyl (2R)-2-(benzhydrylideneamino)-5-oxo-5-pyridin-3-ylpentanoate.
What is the SMILES notation for tert-butyl (2R)-2-(benzhydrylideneamino)-5-oxo-5-pyridin-3-ylpentanoate?
The canonical SMILES for tert-butyl (2R)-2-(benzhydrylideneamino)-5-oxo-5-pyridin-3-ylpentanoate is CC(C)(C)OC(=O)[C@@H](CCC(=O)c1cccnc1)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (2R)-2-(benzhydrylideneamino)-5-oxo-5-pyridin-3-ylpentanoate?
The InChIKey is PEIPGENEDZVXCZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-27(2,3)32-26(31)23(16-17-24(30)22-15-10-18-28-19-22)29-25(20-11-6-4-7-12-20)21-13-8-5-9-14-21/h4-15,18-19,23H,16-17H2,1-3H3/t23-/m1/s1.
What are the key properties of tert-butyl (2R)-2-(benzhydrylideneamino)-5-oxo-5-pyridin-3-ylpentanoate?
tert-butyl (2R)-2-(benzhydrylideneamino)-5-oxo-5-pyridin-3-ylpentanoate has a molecular weight of 428.53 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(benzhydrylideneamino)-5-oxo-5-pyridin-3-ylpentanoate is sourced from PubChem (CID 46873349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).