tert-butyl (2S)-2-(benzhydrylideneamino)-2-[(1S)-3-oxocyclohexyl]acetate

C25H29NO3 — CID 15425902

IUPACtert-butyl (2S)-2-(benzhydrylideneamino)-2-[(1S)-3-oxocyclohexyl]acetate
SMILESCC(C)(C)OC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)[C@H]1CCCC(=O)C1
InChIInChI=1S/C25H29NO3/c1-25(2,3)29-24(28)23(20-15-10-16-21(27)17-20)26-22(18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14,20,23H,10,15-17H2,1-3H3/t20-,23-/m0/s1
InChIKeyQGASAJQDMNAVGI-REWPJTCUSA-N
MW391.51 g/mol
LogP4.99
Rot. Bonds5

About tert-butyl (2S)-2-(benzhydrylideneamino)-2-[(1S)-3-oxocyclohexyl]acetate

tert-butyl (2S)-2-(benzhydrylideneamino)-2-[(1S)-3-oxocyclohexyl]acetate (PubChem CID 15425902) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is tert-butyl (2S)-2-(benzhydrylideneamino)-2-[(1S)-3-oxocyclohexyl]acetate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(benzhydrylideneamino)-2-[(1S)-3-oxocyclohexyl]acetate
PubChem CID15425902
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC Nametert-butyl (2S)-2-(benzhydrylideneamino)-2-[(1S)-3-oxocyclohexyl]acetate
SMILESCC(C)(C)OC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)[C@H]1CCCC(=O)C1
InChIInChI=1S/C25H29NO3/c1-25(2,3)29-24(28)23(20-15-10-16-21(27)17-20)26-22(18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14,20,23H,10,15-17H2,1-3H3/t20-,23-/m0/s1
InChIKeyQGASAJQDMNAVGI-REWPJTCUSA-N
XLogP4.99
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-2-[(1S)-3-oxocyclohexyl]acetate?
The IUPAC name of tert-butyl (2S)-2-(benzhydrylideneamino)-2-[(1S)-3-oxocyclohexyl]acetate (CID 15425902) is tert-butyl (2S)-2-(benzhydrylideneamino)-2-[(1S)-3-oxocyclohexyl]acetate.
What is the SMILES notation for tert-butyl (2S)-2-(benzhydrylideneamino)-2-[(1S)-3-oxocyclohexyl]acetate?
The canonical SMILES for tert-butyl (2S)-2-(benzhydrylideneamino)-2-[(1S)-3-oxocyclohexyl]acetate is CC(C)(C)OC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)[C@H]1CCCC(=O)C1.
What is the InChIKey of tert-butyl (2S)-2-(benzhydrylideneamino)-2-[(1S)-3-oxocyclohexyl]acetate?
The InChIKey is QGASAJQDMNAVGI-REWPJTCUSA-N. The full InChI is InChI=1S/C25H29NO3/c1-25(2,3)29-24(28)23(20-15-10-16-21(27)17-20)26-22(18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14,20,23H,10,15-17H2,1-3H3/t20-,23-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(benzhydrylideneamino)-2-[(1S)-3-oxocyclohexyl]acetate?
tert-butyl (2S)-2-(benzhydrylideneamino)-2-[(1S)-3-oxocyclohexyl]acetate has a molecular weight of 391.51 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(benzhydrylideneamino)-2-[(1S)-3-oxocyclohexyl]acetate is sourced from PubChem (CID 15425902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).