1-O-tert-butyl 5-O-methyl (2S,3S)-3-butyl-4-hydroxy-2-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

C17H29NO5 — CID 130182340

IUPAC1-O-tert-butyl 5-O-methyl (2S,3S)-3-butyl-4-hydroxy-2-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCCCC[C@@H]1C(O)=C(C(=O)OC)CN(C(=O)OC(C)(C)C)[C@H]1C
InChIInChI=1S/C17H29NO5/c1-7-8-9-12-11(2)18(16(21)23-17(3,4)5)10-13(14(12)19)15(20)22-6/h11-12,19H,7-10H2,1-6H3/t11-,12-/m0/s1
InChIKeyNPUAMBSBZIEIGP-RYUDHWBXSA-N
MW327.42 g/mol
LogP3.42
Rot. Bonds4

About 1-O-tert-butyl 5-O-methyl (2S,3S)-3-butyl-4-hydroxy-2-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

1-O-tert-butyl 5-O-methyl (2S,3S)-3-butyl-4-hydroxy-2-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (PubChem CID 130182340) has the molecular formula C17H29NO5 and a molecular weight of 327.42 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-methyl (2S,3S)-3-butyl-4-hydroxy-2-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-methyl (2S,3S)-3-butyl-4-hydroxy-2-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
PubChem CID130182340
Molecular FormulaC17H29NO5
Molecular Weight327.42 g/mol
Exact Mass327.20
IUPAC Name1-O-tert-butyl 5-O-methyl (2S,3S)-3-butyl-4-hydroxy-2-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCCCC[C@@H]1C(O)=C(C(=O)OC)CN(C(=O)OC(C)(C)C)[C@H]1C
InChIInChI=1S/C17H29NO5/c1-7-8-9-12-11(2)18(16(21)23-17(3,4)5)10-13(14(12)19)15(20)22-6/h11-12,19H,7-10H2,1-6H3/t11-,12-/m0/s1
InChIKeyNPUAMBSBZIEIGP-RYUDHWBXSA-N
XLogP3.42
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-O-tert-butyl 5-O-methyl (2S,3S)-3-butyl-4-hydroxy-2-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-methyl (2S,3S)-3-butyl-4-hydroxy-2-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 5-O-methyl (2S,3S)-3-butyl-4-hydroxy-2-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (CID 130182340) is 1-O-tert-butyl 5-O-methyl (2S,3S)-3-butyl-4-hydroxy-2-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 5-O-methyl (2S,3S)-3-butyl-4-hydroxy-2-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 5-O-methyl (2S,3S)-3-butyl-4-hydroxy-2-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is CCCC[C@@H]1C(O)=C(C(=O)OC)CN(C(=O)OC(C)(C)C)[C@H]1C.
What is the InChIKey of 1-O-tert-butyl 5-O-methyl (2S,3S)-3-butyl-4-hydroxy-2-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The InChIKey is NPUAMBSBZIEIGP-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H29NO5/c1-7-8-9-12-11(2)18(16(21)23-17(3,4)5)10-13(14(12)19)15(20)22-6/h11-12,19H,7-10H2,1-6H3/t11-,12-/m0/s1.
What are the key properties of 1-O-tert-butyl 5-O-methyl (2S,3S)-3-butyl-4-hydroxy-2-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
1-O-tert-butyl 5-O-methyl (2S,3S)-3-butyl-4-hydroxy-2-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate has a molecular weight of 327.42 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-methyl (2S,3S)-3-butyl-4-hydroxy-2-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is sourced from PubChem (CID 130182340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).