tert-butyl (3R)-3-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate

C16H27NO5 — CID 101090661

IUPACtert-butyl (3R)-3-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(O)[C@@H](COC(=O)C(C)(C)C)C1
InChIInChI=1S/C16H27NO5/c1-15(2,3)13(19)21-10-11-9-17(8-7-12(11)18)14(20)22-16(4,5)6/h7,11,18H,8-10H2,1-6H3/t11-/m1/s1
InChIKeyPJVJFFKXACMMQC-LLVKDONJSA-N
MW313.39 g/mol
LogP2.88
Rot. Bonds2

About tert-butyl (3R)-3-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl (3R)-3-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 101090661) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is tert-butyl (3R)-3-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID101090661
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Nametert-butyl (3R)-3-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(O)[C@@H](COC(=O)C(C)(C)C)C1
InChIInChI=1S/C16H27NO5/c1-15(2,3)13(19)21-10-11-9-17(8-7-12(11)18)14(20)22-16(4,5)6/h7,11,18H,8-10H2,1-6H3/t11-/m1/s1
InChIKeyPJVJFFKXACMMQC-LLVKDONJSA-N
XLogP2.88
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3,4-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 123597908
tert-butyl 3-hydroxy-4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 123206923
[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid
CID 167461421
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 2,3,4,4a,5,7-hexahydro-1H-1,6-naphthyridine-6-carboxylate
CID 174848974
tert-butyl 3-(methoxymethyl)-2,5-dihydropyrrole-1-carboxylate
CID 117205489
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl 2,5-dihydropyrrole-1-carboxylate;ethane
CID 143412058
tert-butyl 4-stannyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 174476603
tert-butyl 4-[amino(fluoro)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 105488112
tert-butyl 3-amino-4-oxoazepane-1-carboxylate
CID 75355418

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate (CID 101090661) is tert-butyl (3R)-3-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(O)[C@@H](COC(=O)C(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is PJVJFFKXACMMQC-LLVKDONJSA-N. The full InChI is InChI=1S/C16H27NO5/c1-15(2,3)13(19)21-10-11-9-17(8-7-12(11)18)14(20)22-16(4,5)6/h7,11,18H,8-10H2,1-6H3/t11-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl (3R)-3-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 313.39 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 101090661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).