tert-butyl (2R)-2-benzyl-4-methoxy-3,6-dihydro-2H-pyridine-1-carboxylate;1,1,1-trifluoro-3,3-dimethoxypropane

C23H34F3NO5 — CID 144642435

IUPACtert-butyl (2R)-2-benzyl-4-methoxy-3,6-dihydro-2H-pyridine-1-carboxylate;1,1,1-trifluoro-3,3-dimethoxypropane
SMILESCOC(CC(F)(F)F)OC.COC1=CCN(C(=O)OC(C)(C)C)[C@H](Cc2ccccc2)C1
InChIInChI=1S/C18H25NO3.C5H9F3O2/c1-18(2,3)22-17(20)19-11-10-16(21-4)13-15(19)12-14-8-6-5-7-9-14;1-9-4(10-2)3-5(6,7)8/h5-10,15H,11-13H2,1-4H3;4H,3H2,1-2H3/t15-;/m1./s1
InChIKeyVHZJZLDDRGPAAP-XFULWGLBSA-N
MW461.52 g/mol
LogP5.33
Rot. Bonds6

About tert-butyl (2R)-2-benzyl-4-methoxy-3,6-dihydro-2H-pyridine-1-carboxylate;1,1,1-trifluoro-3,3-dimethoxypropane

tert-butyl (2R)-2-benzyl-4-methoxy-3,6-dihydro-2H-pyridine-1-carboxylate;1,1,1-trifluoro-3,3-dimethoxypropane (PubChem CID 144642435) has the molecular formula C23H34F3NO5 and a molecular weight of 461.52 g/mol. Its IUPAC name is tert-butyl (2R)-2-benzyl-4-methoxy-3,6-dihydro-2H-pyridine-1-carboxylate;1,1,1-trifluoro-3,3-dimethoxypropane.

Molecular Properties

Compound Nametert-butyl (2R)-2-benzyl-4-methoxy-3,6-dihydro-2H-pyridine-1-carboxylate;1,1,1-trifluoro-3,3-dimethoxypropane
PubChem CID144642435
Molecular FormulaC23H34F3NO5
Molecular Weight461.52 g/mol
Exact Mass461.24
IUPAC Nametert-butyl (2R)-2-benzyl-4-methoxy-3,6-dihydro-2H-pyridine-1-carboxylate;1,1,1-trifluoro-3,3-dimethoxypropane
SMILESCOC(CC(F)(F)F)OC.COC1=CCN(C(=O)OC(C)(C)C)[C@H](Cc2ccccc2)C1
InChIInChI=1S/C18H25NO3.C5H9F3O2/c1-18(2,3)22-17(20)19-11-10-16(21-4)13-15(19)12-14-8-6-5-7-9-14;1-9-4(10-2)3-5(6,7)8/h5-10,15H,11-13H2,1-4H3;4H,3H2,1-2H3/t15-;/m1./s1
InChIKeyVHZJZLDDRGPAAP-XFULWGLBSA-N
XLogP5.33
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(2S,4S)-2-ethoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-4-yl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide
CID 11654483
tert-butyl 6-benzyl-4-(trifluoromethylsulfonyloxy)-5,6-dihydropyridine-1(2H)-carboxylate
CID 86727407
(R)-tert-butyl 6-benzyl-4-(((trifluoromethyl)sulfonyl)oxy)-5,6-dihydropyridine-1(2H)-carboxylate
CID 86727451
butyl 2-benzyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90220612
tert-butyl 4-(4-fluorophenyl)-5,5-bis[(methoxymethoxy)methyl]-5,6-dihydropyridine-1(2H)-carboxylate
CID 117848946
tert-butyl (2R,4R)-2-phenyl-4-(trifluoromethoxy)piperidine-1-carboxylate
CID 135283941
Tert-butyl 2-phenyl-4-(trifluoromethoxy)piperidine-1-carboxylate
CID 135352102
tert-butyl (2S,4R)-2-phenyl-4-(trifluoromethoxy)piperidine-1-carboxylate
CID 135352103
tert-butyl 5-(4-fluorophenyl)-6-(2-hydroxyethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 145406550
tert-butyl N-benzyl-N-[(3S)-6,6-dimethoxy-2-methylhexan-3-yl]carbamate
CID 11003042
N-[(2R,4S)-2-ethoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-4-yl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide
CID 11509804
N-[(2S,4R)-2-ethoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-4-yl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide
CID 11546049

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-benzyl-4-methoxy-3,6-dihydro-2H-pyridine-1-carboxylate;1,1,1-trifluoro-3,3-dimethoxypropane?
The IUPAC name of tert-butyl (2R)-2-benzyl-4-methoxy-3,6-dihydro-2H-pyridine-1-carboxylate;1,1,1-trifluoro-3,3-dimethoxypropane (CID 144642435) is tert-butyl (2R)-2-benzyl-4-methoxy-3,6-dihydro-2H-pyridine-1-carboxylate;1,1,1-trifluoro-3,3-dimethoxypropane.
What is the SMILES notation for tert-butyl (2R)-2-benzyl-4-methoxy-3,6-dihydro-2H-pyridine-1-carboxylate;1,1,1-trifluoro-3,3-dimethoxypropane?
The canonical SMILES for tert-butyl (2R)-2-benzyl-4-methoxy-3,6-dihydro-2H-pyridine-1-carboxylate;1,1,1-trifluoro-3,3-dimethoxypropane is COC(CC(F)(F)F)OC.COC1=CCN(C(=O)OC(C)(C)C)[C@H](Cc2ccccc2)C1.
What is the InChIKey of tert-butyl (2R)-2-benzyl-4-methoxy-3,6-dihydro-2H-pyridine-1-carboxylate;1,1,1-trifluoro-3,3-dimethoxypropane?
The InChIKey is VHZJZLDDRGPAAP-XFULWGLBSA-N. The full InChI is InChI=1S/C18H25NO3.C5H9F3O2/c1-18(2,3)22-17(20)19-11-10-16(21-4)13-15(19)12-14-8-6-5-7-9-14;1-9-4(10-2)3-5(6,7)8/h5-10,15H,11-13H2,1-4H3;4H,3H2,1-2H3/t15-;/m1./s1.
What are the key properties of tert-butyl (2R)-2-benzyl-4-methoxy-3,6-dihydro-2H-pyridine-1-carboxylate;1,1,1-trifluoro-3,3-dimethoxypropane?
tert-butyl (2R)-2-benzyl-4-methoxy-3,6-dihydro-2H-pyridine-1-carboxylate;1,1,1-trifluoro-3,3-dimethoxypropane has a molecular weight of 461.52 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-benzyl-4-methoxy-3,6-dihydro-2H-pyridine-1-carboxylate;1,1,1-trifluoro-3,3-dimethoxypropane is sourced from PubChem (CID 144642435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).