tert-butyl (2R)-2-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl (2R)-2-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate

C25H46N2O7 — CID 159486767

IUPACtert-butyl (2R)-2-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl (2R)-2-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@@H]1CCO.COC(=O)C[C@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4.C12H23NO3/c1-13(2,3)18-12(16)14-8-6-5-7-10(14)9-11(15)17-4;1-12(2,3)16-11(15)13-8-5-4-6-10(13)7-9-14/h10H,5-9H2,1-4H3;10,14H,4-9H2,1-3H3/t2*10-/m11/s1
InChIKeyLXRIJEPGSONPKJ-IMUCLEIGSA-N
MW486.65 g/mol
LogP4.50
Rot. Bonds4

About tert-butyl (2R)-2-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl (2R)-2-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate

tert-butyl (2R)-2-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl (2R)-2-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate (PubChem CID 159486767) has the molecular formula C25H46N2O7 and a molecular weight of 486.65 g/mol. Its IUPAC name is tert-butyl (2R)-2-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl (2R)-2-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl (2R)-2-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
PubChem CID159486767
Molecular FormulaC25H46N2O7
Molecular Weight486.65 g/mol
Exact Mass486.33
IUPAC Nametert-butyl (2R)-2-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl (2R)-2-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@@H]1CCO.COC(=O)C[C@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4.C12H23NO3/c1-13(2,3)18-12(16)14-8-6-5-7-10(14)9-11(15)17-4;1-12(2,3)16-11(15)13-8-5-4-6-10(13)7-9-14/h10H,5-9H2,1-4H3;10,14H,4-9H2,1-3H3/t2*10-/m11/s1
InChIKeyLXRIJEPGSONPKJ-IMUCLEIGSA-N
XLogP4.50
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.65
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S)-1-[(tert-butoxy)carbonyl]piperidin-2-yl]acetic acid
CID 1514276
2-((2R)-1-((tert-butoxy)carbonyl)piperidin-2-yl)acetic acid
CID 1514277
1-Boc-2-Piperidineacetic Acid
CID 5058536
bis(tert-butyl (2R)-2-(2-hydroxyethyl)piperidine-1-carboxylate);2,2,2-trifluoroacetic acid
CID 158257495
bis(tert-butyl (2S)-2-(2-hydroxyethyl)piperidine-1-carboxylate);2,2,2-trifluoroacetic acid
CID 158257496
Icaridin acid
CID 85992116
tert-butyl (2S)-2-(2-butoxy-2-oxoethyl)piperidine-1-carboxylate
CID 135070385
Tert-butyl 4-[2-(2-butyl-4-hydroxypiperidin-1-yl)-2-oxoethyl]piperidine-1-carboxylate
CID 11523801
2-(1-Ethoxycarbonylpiperidin-2-yl)acetic acid
CID 14231207
tert-Butyl(2R,4R)-4-hydroxy-2-(3-methoxy-3-oxopropyl)piperidine-1-carboxylate
CID 58280132
2-(1-Butoxycarbonylpiperidin-2-yl)acetic acid
CID 69850534
tert-butyl (1S,5R)-3-hydroxy-7-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 69888640

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl (2R)-2-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl (2R)-2-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate (CID 159486767) is tert-butyl (2R)-2-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl (2R)-2-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl (2R)-2-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl (2R)-2-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@@H]1CCO.COC(=O)C[C@H]1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl (2R)-2-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate?
The InChIKey is LXRIJEPGSONPKJ-IMUCLEIGSA-N. The full InChI is InChI=1S/C13H23NO4.C12H23NO3/c1-13(2,3)18-12(16)14-8-6-5-7-10(14)9-11(15)17-4;1-12(2,3)16-11(15)13-8-5-4-6-10(13)7-9-14/h10H,5-9H2,1-4H3;10,14H,4-9H2,1-3H3/t2*10-/m11/s1.
What are the key properties of tert-butyl (2R)-2-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl (2R)-2-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate?
tert-butyl (2R)-2-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl (2R)-2-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate has a molecular weight of 486.65 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl (2R)-2-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate is sourced from PubChem (CID 159486767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).