tert-butyl (2S,3S)-2-phenyl-3-phenylmethoxy-3,6-dihydro-2H-pyridine-1-carboxylate

C23H27NO3 — CID 42599926

IUPACtert-butyl (2S,3S)-2-phenyl-3-phenylmethoxy-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C[C@H](OCc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C23H27NO3/c1-23(2,3)27-22(25)24-16-10-15-20(21(24)19-13-8-5-9-14-19)26-17-18-11-6-4-7-12-18/h4-15,20-21H,16-17H2,1-3H3/t20-,21-/m0/s1
InChIKeyWCDBRHUHVBUDSF-SFTDATJTSA-N
MW365.47 g/mol
LogP5.12
Rot. Bonds4

About tert-butyl (2S,3S)-2-phenyl-3-phenylmethoxy-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl (2S,3S)-2-phenyl-3-phenylmethoxy-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 42599926) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-phenyl-3-phenylmethoxy-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-phenyl-3-phenylmethoxy-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID42599926
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Nametert-butyl (2S,3S)-2-phenyl-3-phenylmethoxy-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C[C@H](OCc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C23H27NO3/c1-23(2,3)27-22(25)24-16-10-15-20(21(24)19-13-8-5-9-14-19)26-17-18-11-6-4-7-12-18/h4-15,20-21H,16-17H2,1-3H3/t20-,21-/m0/s1
InChIKeyWCDBRHUHVBUDSF-SFTDATJTSA-N
XLogP5.12
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.47
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-ethyl-3-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 102110282
methyl (2S,3R)-2-phenyl-3-[(2-phenylacetyl)amino]oxy-3,6-dihydro-2H-pyridine-1-carboxylate
CID 146592648
tert-butyl 2-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 85431629
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylmethoxypyrrolidine-2-carboxylic acid
CID 22840073
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylmethoxypyrrolidine-2-carboxylic acid
CID 21290216
tert-butyl (2S,4S)-2-acetyl-4-phenylmethoxypyrrolidine-1-carboxylate
CID 170193477
tert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 14821718
tert-butyl 3-[(3,5-dimethylphenyl)methoxy]-2-phenylpiperidine-1-carboxylate
CID 19379336
1-O-tert-butyl 2-O,5-O-dimethyl (2R,3R,4R,5R)-3,4-bis(phenylmethoxy)pyrrolidine-1,2,5-tricarboxylate
CID 10907216
tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252
tert-butyl (2R,4R)-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 164780190
tert-butyl (2S)-2-[[(Z)-3-methyl-1-oxo-1-phenylmethoxypent-2-en-2-yl]carbamoyl]-2,5-dihydropyrrole-1-carboxylate
CID 100937540

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-phenyl-3-phenylmethoxy-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-2-phenyl-3-phenylmethoxy-3,6-dihydro-2H-pyridine-1-carboxylate (CID 42599926) is tert-butyl (2S,3S)-2-phenyl-3-phenylmethoxy-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-2-phenyl-3-phenylmethoxy-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-2-phenyl-3-phenylmethoxy-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C[C@H](OCc2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of tert-butyl (2S,3S)-2-phenyl-3-phenylmethoxy-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is WCDBRHUHVBUDSF-SFTDATJTSA-N. The full InChI is InChI=1S/C23H27NO3/c1-23(2,3)27-22(25)24-16-10-15-20(21(24)19-13-8-5-9-14-19)26-17-18-11-6-4-7-12-18/h4-15,20-21H,16-17H2,1-3H3/t20-,21-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-2-phenyl-3-phenylmethoxy-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl (2S,3S)-2-phenyl-3-phenylmethoxy-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 365.47 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-2-phenyl-3-phenylmethoxy-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 42599926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).