ditert-butyl (2S)-5-acetyloxy-3,4-dihydro-2H-pyridine-1,2-dicarboxylate

C17H27NO6 — CID 139799398

IUPACditert-butyl (2S)-5-acetyloxy-3,4-dihydro-2H-pyridine-1,2-dicarboxylate
SMILESCC(=O)OC1=CN(C(=O)OC(C)(C)C)[C@H](C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H27NO6/c1-11(19)22-12-8-9-13(14(20)23-16(2,3)4)18(10-12)15(21)24-17(5,6)7/h10,13H,8-9H2,1-7H3/t13-/m0/s1
InChIKeyVONSLXMXMKWHIG-ZDUSSCGKSA-N
MW341.40 g/mol
LogP3.13
Rot. Bonds2

About ditert-butyl (2S)-5-acetyloxy-3,4-dihydro-2H-pyridine-1,2-dicarboxylate

ditert-butyl (2S)-5-acetyloxy-3,4-dihydro-2H-pyridine-1,2-dicarboxylate (PubChem CID 139799398) has the molecular formula C17H27NO6 and a molecular weight of 341.40 g/mol. Its IUPAC name is ditert-butyl (2S)-5-acetyloxy-3,4-dihydro-2H-pyridine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S)-5-acetyloxy-3,4-dihydro-2H-pyridine-1,2-dicarboxylate
PubChem CID139799398
Molecular FormulaC17H27NO6
Molecular Weight341.40 g/mol
Exact Mass341.18
IUPAC Nameditert-butyl (2S)-5-acetyloxy-3,4-dihydro-2H-pyridine-1,2-dicarboxylate
SMILESCC(=O)OC1=CN(C(=O)OC(C)(C)C)[C@H](C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H27NO6/c1-11(19)22-12-8-9-13(14(20)23-16(2,3)4)18(10-12)15(21)24-17(5,6)7/h10,13H,8-9H2,1-7H3/t13-/m0/s1
InChIKeyVONSLXMXMKWHIG-ZDUSSCGKSA-N
XLogP3.13
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ditert-butyl (2S)-5-acetyloxy-3,4-dihydro-2H-pyridine-1,2-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

dimethyl (2S)-5-acetyloxy-3,4-dihydro-2H-pyridine-1,2-dicarboxylate
CID 11139758
2-O-tert-butyl 4-O-methyl (2R)-1-acetyl-2,3-dihydropyrrole-2,4-dicarboxylate
CID 121299750
1-O-tert-butyl 2-O-ethyl (2S)-5-(trifluoromethyl)-3,4-dihydro-2H-pyridine-1,2-dicarboxylate
CID 122207267
ditert-butyl 2,3-dihydropyrrole-1,2-dicarboxylate
CID 76804679
ditert-butyl (2S)-2,3-dihydropyrrole-1,2-dicarboxylate
CID 11173242
ditert-butyl azetidine-1,2-dicarboxylate
CID 14821737
tert-butyl (2R)-5-iodo-2-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 130665668
2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-1-carboxylic acid
CID 56991730
ditert-butyl (2R)-4-oxopiperidine-1,2-dicarboxylate
CID 118595373
ditert-butyl (2S)-4-methyl-6-oxo-2,3-dihydropyridine-1,2-dicarboxylate
CID 135012871
tert-butyl 2-acetyl-2,3-dihydropyrrole-1-carboxylate
CID 118329389
tert-butyl (2S)-2-acetyl-2,3-dihydropyrrole-1-carboxylate
CID 171048922

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-5-acetyloxy-3,4-dihydro-2H-pyridine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2S)-5-acetyloxy-3,4-dihydro-2H-pyridine-1,2-dicarboxylate (CID 139799398) is ditert-butyl (2S)-5-acetyloxy-3,4-dihydro-2H-pyridine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S)-5-acetyloxy-3,4-dihydro-2H-pyridine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2S)-5-acetyloxy-3,4-dihydro-2H-pyridine-1,2-dicarboxylate is CC(=O)OC1=CN(C(=O)OC(C)(C)C)[C@H](C(=O)OC(C)(C)C)CC1.
What is the InChIKey of ditert-butyl (2S)-5-acetyloxy-3,4-dihydro-2H-pyridine-1,2-dicarboxylate?
The InChIKey is VONSLXMXMKWHIG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H27NO6/c1-11(19)22-12-8-9-13(14(20)23-16(2,3)4)18(10-12)15(21)24-17(5,6)7/h10,13H,8-9H2,1-7H3/t13-/m0/s1.
What are the key properties of ditert-butyl (2S)-5-acetyloxy-3,4-dihydro-2H-pyridine-1,2-dicarboxylate?
ditert-butyl (2S)-5-acetyloxy-3,4-dihydro-2H-pyridine-1,2-dicarboxylate has a molecular weight of 341.40 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-5-acetyloxy-3,4-dihydro-2H-pyridine-1,2-dicarboxylate is sourced from PubChem (CID 139799398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).