tert-butyl 4-[3-[(1S)-1-hydroxy-2-methoxy-2-oxo-1-phenylethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C25H29NO5 — CID 140837257

IUPACtert-butyl 4-[3-[(1S)-1-hydroxy-2-methoxy-2-oxo-1-phenylethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)[C@](O)(c1ccccc1)c1cccc(C2=CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C25H29NO5/c1-24(2,3)31-23(28)26-15-13-18(14-16-26)19-9-8-12-21(17-19)25(29,22(27)30-4)20-10-6-5-7-11-20/h5-13,17,29H,14-16H2,1-4H3/t25-/m0/s1
InChIKeyCFEXVEDSPDTPOF-VWLOTQADSA-N
MW423.51 g/mol
LogP4.12
Rot. Bonds4

About tert-butyl 4-[3-[(1S)-1-hydroxy-2-methoxy-2-oxo-1-phenylethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[3-[(1S)-1-hydroxy-2-methoxy-2-oxo-1-phenylethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 140837257) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is tert-butyl 4-[3-[(1S)-1-hydroxy-2-methoxy-2-oxo-1-phenylethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(1S)-1-hydroxy-2-methoxy-2-oxo-1-phenylethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID140837257
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Nametert-butyl 4-[3-[(1S)-1-hydroxy-2-methoxy-2-oxo-1-phenylethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)[C@](O)(c1ccccc1)c1cccc(C2=CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C25H29NO5/c1-24(2,3)31-23(28)26-15-13-18(14-16-26)19-9-8-12-21(17-19)25(29,22(27)30-4)20-10-6-5-7-11-20/h5-13,17,29H,14-16H2,1-4H3/t25-/m0/s1
InChIKeyCFEXVEDSPDTPOF-VWLOTQADSA-N
XLogP4.12
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[(1S)-1-hydroxy-2-methoxy-2-oxo-1-phenylethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 159113094
tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 19705303
tert-butyl 4-(3-acetylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166095111
tert-butyl 4-[3-(2-methoxy-2-oxoethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 86719116
tert-butyl 4-[4-[(1R,2R,3R)-2-methoxycarbonyl-3-phenylcyclopropyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 86721155
tert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 58641264
tert-butyl 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 18364827
tert-butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53415310
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
tert-butyl 4-pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58913408
tert-butyl 5-ethyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;bis(carbon dioxide)
CID 158769325
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(trifluoromethyl)benzoic acid
CID 134159387

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(1S)-1-hydroxy-2-methoxy-2-oxo-1-phenylethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(1S)-1-hydroxy-2-methoxy-2-oxo-1-phenylethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 140837257) is tert-butyl 4-[3-[(1S)-1-hydroxy-2-methoxy-2-oxo-1-phenylethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(1S)-1-hydroxy-2-methoxy-2-oxo-1-phenylethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(1S)-1-hydroxy-2-methoxy-2-oxo-1-phenylethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is COC(=O)[C@](O)(c1ccccc1)c1cccc(C2=CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[3-[(1S)-1-hydroxy-2-methoxy-2-oxo-1-phenylethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is CFEXVEDSPDTPOF-VWLOTQADSA-N. The full InChI is InChI=1S/C25H29NO5/c1-24(2,3)31-23(28)26-15-13-18(14-16-26)19-9-8-12-21(17-19)25(29,22(27)30-4)20-10-6-5-7-11-20/h5-13,17,29H,14-16H2,1-4H3/t25-/m0/s1.
What are the key properties of tert-butyl 4-[3-[(1S)-1-hydroxy-2-methoxy-2-oxo-1-phenylethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[3-[(1S)-1-hydroxy-2-methoxy-2-oxo-1-phenylethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 423.51 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(1S)-1-hydroxy-2-methoxy-2-oxo-1-phenylethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 140837257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).