6-O-tert-butyl 4a-O-ethyl (4aR,8aR)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a,6-dicarboxylate

C16H27NO5 — CID 124556089

IUPAC6-O-tert-butyl 4a-O-ethyl (4aR,8aR)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a,6-dicarboxylate
SMILESCCOC(=O)[C@@]12CCCO[C@@H]1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H27NO5/c1-5-20-13(18)16-8-6-10-21-12(16)7-9-17(11-16)14(19)22-15(2,3)4/h12H,5-11H2,1-4H3/t12-,16-/m1/s1
InChIKeyRXTGYXNCCCTUAE-MLGOLLRUSA-N
MW313.39 g/mol
LogP2.36
Rot. Bonds2

About 6-O-tert-butyl 4a-O-ethyl (4aR,8aR)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a,6-dicarboxylate

6-O-tert-butyl 4a-O-ethyl (4aR,8aR)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a,6-dicarboxylate (PubChem CID 124556089) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is 6-O-tert-butyl 4a-O-ethyl (4aR,8aR)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a,6-dicarboxylate.

Molecular Properties

Compound Name6-O-tert-butyl 4a-O-ethyl (4aR,8aR)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a,6-dicarboxylate
PubChem CID124556089
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Name6-O-tert-butyl 4a-O-ethyl (4aR,8aR)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a,6-dicarboxylate
SMILESCCOC(=O)[C@@]12CCCO[C@@H]1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H27NO5/c1-5-20-13(18)16-8-6-10-21-12(16)7-9-17(11-16)14(19)22-15(2,3)4/h12H,5-11H2,1-4H3/t12-,16-/m1/s1
InChIKeyRXTGYXNCCCTUAE-MLGOLLRUSA-N
XLogP2.36
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-O-tert-butyl 4a-O-ethyl (4aR,8aR)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a,6-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

(4aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a-carboxylic acid
CID 138109764
(4aS,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a-carboxylic acid;hydrochloride
CID 163335439
3-O-tert-butyl 1-O-ethyl (1R,6R)-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate
CID 129389769
5-O-tert-butyl 3a-O-ethyl 2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-3a,5-dicarboxylate
CID 129319557
1-O-tert-butyl 3-O-ethyl (3R)-3-methylpiperidine-1,3-dicarboxylate
CID 86306952
1-O-tert-butyl 3-O-ethyl 3-hydroxypiperidine-1,3-dicarboxylate
CID 117273382
1-O-tert-butyl 3-O-ethyl (3R)-3-fluoropiperidine-1,3-dicarboxylate
CID 86334070
tert-butyl 3-amino-3-(oxolan-2-yl)pyrrolidine-1-carboxylate
CID 165474933
3-O-tert-butyl 1-O-ethyl (1S,5S)-3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate
CID 95757536
tert-butyl 4-amino-4-(oxolan-2-yl)piperidine-1-carboxylate
CID 165474931
4-O-tert-butyl 2-O-ethyl 2-methylmorpholine-2,4-dicarboxylate
CID 131997082
ethyl (3aS,7aS)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carboxylate
CID 125042073

Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 4a-O-ethyl (4aR,8aR)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a,6-dicarboxylate?
The IUPAC name of 6-O-tert-butyl 4a-O-ethyl (4aR,8aR)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a,6-dicarboxylate (CID 124556089) is 6-O-tert-butyl 4a-O-ethyl (4aR,8aR)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a,6-dicarboxylate.
What is the SMILES notation for 6-O-tert-butyl 4a-O-ethyl (4aR,8aR)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a,6-dicarboxylate?
The canonical SMILES for 6-O-tert-butyl 4a-O-ethyl (4aR,8aR)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a,6-dicarboxylate is CCOC(=O)[C@@]12CCCO[C@@H]1CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 6-O-tert-butyl 4a-O-ethyl (4aR,8aR)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a,6-dicarboxylate?
The InChIKey is RXTGYXNCCCTUAE-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H27NO5/c1-5-20-13(18)16-8-6-10-21-12(16)7-9-17(11-16)14(19)22-15(2,3)4/h12H,5-11H2,1-4H3/t12-,16-/m1/s1.
What are the key properties of 6-O-tert-butyl 4a-O-ethyl (4aR,8aR)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a,6-dicarboxylate?
6-O-tert-butyl 4a-O-ethyl (4aR,8aR)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a,6-dicarboxylate has a molecular weight of 313.39 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 4a-O-ethyl (4aR,8aR)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a,6-dicarboxylate is sourced from PubChem (CID 124556089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).