1-O-tert-butyl 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate;ethyl (3R)-piperidine-3-carboxylate

C21H38N2O6 — CID 158843375

IUPAC1-O-tert-butyl 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate;ethyl (3R)-piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.CCOC(=O)[C@@H]1CCCNC1
InChIInChI=1S/C13H23NO4.C8H15NO2/c1-5-17-11(15)10-7-6-8-14(9-10)12(16)18-13(2,3)4;1-2-11-8(10)7-4-3-5-9-6-7/h10H,5-9H2,1-4H3;7,9H,2-6H2,1H3/t10-;7-/m11/s1
InChIKeyIYNJPGQWNACTNK-DEZAYANASA-N
MW414.54 g/mol
LogP2.75
Rot. Bonds4

About 1-O-tert-butyl 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate;ethyl (3R)-piperidine-3-carboxylate

1-O-tert-butyl 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate;ethyl (3R)-piperidine-3-carboxylate (PubChem CID 158843375) has the molecular formula C21H38N2O6 and a molecular weight of 414.54 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate;ethyl (3R)-piperidine-3-carboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate;ethyl (3R)-piperidine-3-carboxylate
PubChem CID158843375
Molecular FormulaC21H38N2O6
Molecular Weight414.54 g/mol
Exact Mass414.27
IUPAC Name1-O-tert-butyl 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate;ethyl (3R)-piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.CCOC(=O)[C@@H]1CCCNC1
InChIInChI=1S/C13H23NO4.C8H15NO2/c1-5-17-11(15)10-7-6-8-14(9-10)12(16)18-13(2,3)4;1-2-11-8(10)7-4-3-5-9-6-7/h10H,5-9H2,1-4H3;7,9H,2-6H2,1H3/t10-;7-/m11/s1
InChIKeyIYNJPGQWNACTNK-DEZAYANASA-N
XLogP2.75
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate;ethyl (3R)-piperidine-3-carboxylate 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

(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(3S)-piperidine-3-carboxylic acid
CID 167543627
ethyl piperidine-3-carboxylate;tetrahydrochloride
CID 141165575
ethyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-3-carboxylate
CID 110677869
1-O-tert-butyl 3-O-[2-(methylamino)-2-oxoethyl] piperidine-1,3-dicarboxylate
CID 47013868
3-O-ethyl 1-O-methyl (3S)-piperidine-1,3-dicarboxylate
CID 51681874
ethane;ethyl (3R)-piperidine-3-carboxylate;(3R)-piperidine-3-carboxylic acid
CID 141098708
tert-butyl 3-(piperidin-3-ylamino)piperidine-1-carboxylate
CID 107241492
tert-butyl 3-(piperazine-1-carbonyl)piperidine-1-carboxylate
CID 50986435
ethyl 1-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]piperidine-3-carboxylate
CID 142693827
tert-butyl 3-(2-aminoacetyl)piperidine-1-carboxylate
CID 82386816
3-O-ethyl 1-O-propan-2-yl (3S)-piperidine-1,3-dicarboxylate
CID 115536035
tert-butyl 3-(piperidin-3-ylamino)azepane-1-carboxylate
CID 107249352

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate;ethyl (3R)-piperidine-3-carboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate;ethyl (3R)-piperidine-3-carboxylate (CID 158843375) is 1-O-tert-butyl 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate;ethyl (3R)-piperidine-3-carboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate;ethyl (3R)-piperidine-3-carboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate;ethyl (3R)-piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.CCOC(=O)[C@@H]1CCCNC1.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate;ethyl (3R)-piperidine-3-carboxylate?
The InChIKey is IYNJPGQWNACTNK-DEZAYANASA-N. The full InChI is InChI=1S/C13H23NO4.C8H15NO2/c1-5-17-11(15)10-7-6-8-14(9-10)12(16)18-13(2,3)4;1-2-11-8(10)7-4-3-5-9-6-7/h10H,5-9H2,1-4H3;7,9H,2-6H2,1H3/t10-;7-/m11/s1.
What are the key properties of 1-O-tert-butyl 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate;ethyl (3R)-piperidine-3-carboxylate?
1-O-tert-butyl 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate;ethyl (3R)-piperidine-3-carboxylate has a molecular weight of 414.54 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate;ethyl (3R)-piperidine-3-carboxylate is sourced from PubChem (CID 158843375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).