tert-butyl 4-(1,3-dihydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-1-hydroxy-3-oxopropyl)piperidine-1-carboxylate

C28H52N2O9 — CID 159306829

IUPACtert-butyl 4-(1,3-dihydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-1-hydroxy-3-oxopropyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(O)CCO)CC1.CCOC(=O)CC(O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H27NO5.C13H25NO4/c1-5-20-13(18)10-12(17)11-6-8-16(9-7-11)14(19)21-15(2,3)4;1-13(2,3)18-12(17)14-7-4-10(5-8-14)11(16)6-9-15/h11-12,17H,5-10H2,1-4H3;10-11,15-16H,4-9H2,1-3H3
InChIKeyLCADJRUECCCCCN-UHFFFAOYSA-N
MW560.73 g/mol
LogP3.32
Rot. Bonds7

About tert-butyl 4-(1,3-dihydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-1-hydroxy-3-oxopropyl)piperidine-1-carboxylate

tert-butyl 4-(1,3-dihydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-1-hydroxy-3-oxopropyl)piperidine-1-carboxylate (PubChem CID 159306829) has the molecular formula C28H52N2O9 and a molecular weight of 560.73 g/mol. Its IUPAC name is tert-butyl 4-(1,3-dihydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-1-hydroxy-3-oxopropyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1,3-dihydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-1-hydroxy-3-oxopropyl)piperidine-1-carboxylate
PubChem CID159306829
Molecular FormulaC28H52N2O9
Molecular Weight560.73 g/mol
Exact Mass560.37
IUPAC Nametert-butyl 4-(1,3-dihydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-1-hydroxy-3-oxopropyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(O)CCO)CC1.CCOC(=O)CC(O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H27NO5.C13H25NO4/c1-5-20-13(18)10-12(17)11-6-8-16(9-7-11)14(19)21-15(2,3)4;1-13(2,3)18-12(17)14-7-4-10(5-8-14)11(16)6-9-15/h11-12,17H,5-10H2,1-4H3;10-11,15-16H,4-9H2,1-3H3
InChIKeyLCADJRUECCCCCN-UHFFFAOYSA-N
XLogP3.32
TPSA146.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.73
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(1,3-dihydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-1-hydroxy-3-oxopropyl)piperidine-1-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

tert-butyl 4-(1,3-dihydroxypropyl)piperidine-1-carboxylate
CID 22293485
tert-butyl 4-(1-amino-3-ethoxy-3-oxopropyl)piperidine-1-carboxylate;hydrochloride
CID 46738164
tert-butyl 3-(1-amino-3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 24730216
tert-butyl 4-(2-ethoxy-1-iodo-2-oxoethyl)piperidine-1-carboxylate
CID 45357856
tert-butyl 3-(1-hydroxynonyl)pyrrolidine-1-carboxylate
CID 107092858
tert-butyl 4-[(1R,2S)-2-amino-1-hydroxybutyl]piperidine-1-carboxylate
CID 86336778
tert-butyl (3S)-3-[(1S)-1-hydroxypropyl]pyrrolidine-1-carboxylate
CID 58104614
tert-butyl 4-(1,2-diethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 177337295
tert-butyl 4-(5-hydroxy-4-methylpentan-2-yl)piperidine-1-carboxylate
CID 142325179
tert-butyl 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 129073944
tert-butyl 3-[(1S)-1-hydroxy-3-methoxy-3-oxopropyl]azetidine-1-carboxylate
CID 97168117
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1,3-dihydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-1-hydroxy-3-oxopropyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1,3-dihydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-1-hydroxy-3-oxopropyl)piperidine-1-carboxylate (CID 159306829) is tert-butyl 4-(1,3-dihydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-1-hydroxy-3-oxopropyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1,3-dihydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-1-hydroxy-3-oxopropyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1,3-dihydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-1-hydroxy-3-oxopropyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(O)CCO)CC1.CCOC(=O)CC(O)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(1,3-dihydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-1-hydroxy-3-oxopropyl)piperidine-1-carboxylate?
The InChIKey is LCADJRUECCCCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO5.C13H25NO4/c1-5-20-13(18)10-12(17)11-6-8-16(9-7-11)14(19)21-15(2,3)4;1-13(2,3)18-12(17)14-7-4-10(5-8-14)11(16)6-9-15/h11-12,17H,5-10H2,1-4H3;10-11,15-16H,4-9H2,1-3H3.
What are the key properties of tert-butyl 4-(1,3-dihydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-1-hydroxy-3-oxopropyl)piperidine-1-carboxylate?
tert-butyl 4-(1,3-dihydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-1-hydroxy-3-oxopropyl)piperidine-1-carboxylate has a molecular weight of 560.73 g/mol, XLogP of 3.32, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1,3-dihydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-1-hydroxy-3-oxopropyl)piperidine-1-carboxylate is sourced from PubChem (CID 159306829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).