tert-butyl 3-ethoxypiperidine-1-carboxylate;tert-butyl 3-hydroxypiperidine-1-carboxylate

C22H42N2O6 — CID 159176548

IUPACtert-butyl 3-ethoxypiperidine-1-carboxylate;tert-butyl 3-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(O)C1.CCOC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H23NO3.C10H19NO3/c1-5-15-10-7-6-8-13(9-10)11(14)16-12(2,3)4;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11/h10H,5-9H2,1-4H3;8,12H,4-7H2,1-3H3
InChIKeyKMIURDUKXPNKAZ-UHFFFAOYSA-N
MW430.59 g/mol
LogP3.80
Rot. Bonds2

About tert-butyl 3-ethoxypiperidine-1-carboxylate;tert-butyl 3-hydroxypiperidine-1-carboxylate

tert-butyl 3-ethoxypiperidine-1-carboxylate;tert-butyl 3-hydroxypiperidine-1-carboxylate (PubChem CID 159176548) has the molecular formula C22H42N2O6 and a molecular weight of 430.59 g/mol. Its IUPAC name is tert-butyl 3-ethoxypiperidine-1-carboxylate;tert-butyl 3-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-ethoxypiperidine-1-carboxylate;tert-butyl 3-hydroxypiperidine-1-carboxylate
PubChem CID159176548
Molecular FormulaC22H42N2O6
Molecular Weight430.59 g/mol
Exact Mass430.30
IUPAC Nametert-butyl 3-ethoxypiperidine-1-carboxylate;tert-butyl 3-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(O)C1.CCOC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H23NO3.C10H19NO3/c1-5-15-10-7-6-8-13(9-10)11(14)16-12(2,3)4;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11/h10H,5-9H2,1-4H3;8,12H,4-7H2,1-3H3
InChIKeyKMIURDUKXPNKAZ-UHFFFAOYSA-N
XLogP3.80
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-ethoxypiperidine-1-carboxylate;tert-butyl 3-hydroxypiperidine-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

1-Boc-3-hydroxypiperidine
CID 545699
tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate
CID 1514399
(R)-1-Boc-3-hydroxypiperidine
CID 1514398
tert-Butyl 2-(2-hydroxyethyl)morpholine-4-carboxylate
CID 44182317
tert-butyl (3R,5S)-3,5-dihydroxypiperidine-1-carboxylate
CID 67987435
tert-butyl (3R,5R)-3,5-dihydroxypiperidine-1-carboxylate
CID 96532263
tert-butyl (3S,4S)-3-hydroxy-4-[4-[(3S,4S)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]buta-1,3-diynyl]piperidine-1-carboxylate
CID 101792099
4-{4-[Ethyl-(2-hydroxy-ethyl)-amino]-butoxy}-piperidine-1-carboxylic acid isobutyl ester
CID 9946118
(R)-N-Boc-2-(2-hydroxyethyl)morpholine
CID 44182315
(S)-N-Boc-2-(2-hydroxyethyl)morpholine
CID 44182316
3,5-Dihydroxy-piperidine-1-carboxylic acid tert-butyl ester
CID 49761163
Tert-butyl 4-(2-(piperidin-1-yl)ethoxy)piperidine-1-carboxylate
CID 57791789

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-ethoxypiperidine-1-carboxylate;tert-butyl 3-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-ethoxypiperidine-1-carboxylate;tert-butyl 3-hydroxypiperidine-1-carboxylate (CID 159176548) is tert-butyl 3-ethoxypiperidine-1-carboxylate;tert-butyl 3-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-ethoxypiperidine-1-carboxylate;tert-butyl 3-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-ethoxypiperidine-1-carboxylate;tert-butyl 3-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(O)C1.CCOC1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-ethoxypiperidine-1-carboxylate;tert-butyl 3-hydroxypiperidine-1-carboxylate?
The InChIKey is KMIURDUKXPNKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3.C10H19NO3/c1-5-15-10-7-6-8-13(9-10)11(14)16-12(2,3)4;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11/h10H,5-9H2,1-4H3;8,12H,4-7H2,1-3H3.
What are the key properties of tert-butyl 3-ethoxypiperidine-1-carboxylate;tert-butyl 3-hydroxypiperidine-1-carboxylate?
tert-butyl 3-ethoxypiperidine-1-carboxylate;tert-butyl 3-hydroxypiperidine-1-carboxylate has a molecular weight of 430.59 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-ethoxypiperidine-1-carboxylate;tert-butyl 3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 159176548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).