tert-butyl (2S,6S)-2-[(2R)-2-hydroxypentyl]-6-(4-oxopentyl)piperidine-1-carboxylate

C20H37NO4 — CID 44605571

IUPACtert-butyl (2S,6S)-2-[(2R)-2-hydroxypentyl]-6-(4-oxopentyl)piperidine-1-carboxylate
SMILESCCC[C@@H](O)C[C@@H]1CCC[C@@H](CCCC(C)=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H37NO4/c1-6-9-18(23)14-17-13-8-12-16(11-7-10-15(2)22)21(17)19(24)25-20(3,4)5/h16-18,23H,6-14H2,1-5H3/t16-,17+,18-/m1/s1
InChIKeyJVOZEBMLLITSBB-FGTMMUONSA-N
MW355.52 g/mol
LogP4.45
Rot. Bonds8

About tert-butyl (2S,6S)-2-[(2R)-2-hydroxypentyl]-6-(4-oxopentyl)piperidine-1-carboxylate

tert-butyl (2S,6S)-2-[(2R)-2-hydroxypentyl]-6-(4-oxopentyl)piperidine-1-carboxylate (PubChem CID 44605571) has the molecular formula C20H37NO4 and a molecular weight of 355.52 g/mol. Its IUPAC name is tert-butyl (2S,6S)-2-[(2R)-2-hydroxypentyl]-6-(4-oxopentyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,6S)-2-[(2R)-2-hydroxypentyl]-6-(4-oxopentyl)piperidine-1-carboxylate
PubChem CID44605571
Molecular FormulaC20H37NO4
Molecular Weight355.52 g/mol
Exact Mass355.27
IUPAC Nametert-butyl (2S,6S)-2-[(2R)-2-hydroxypentyl]-6-(4-oxopentyl)piperidine-1-carboxylate
SMILESCCC[C@@H](O)C[C@@H]1CCC[C@@H](CCCC(C)=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H37NO4/c1-6-9-18(23)14-17-13-8-12-16(11-7-10-15(2)22)21(17)19(24)25-20(3,4)5/h16-18,23H,6-14H2,1-5H3/t16-,17+,18-/m1/s1
InChIKeyJVOZEBMLLITSBB-FGTMMUONSA-N
XLogP4.45
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.52
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6S)-2-[(2R)-2-hydroxypentyl]-6-(4-oxopentyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,6S)-2-[(2R)-2-hydroxypentyl]-6-(4-oxopentyl)piperidine-1-carboxylate (CID 44605571) is tert-butyl (2S,6S)-2-[(2R)-2-hydroxypentyl]-6-(4-oxopentyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,6S)-2-[(2R)-2-hydroxypentyl]-6-(4-oxopentyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,6S)-2-[(2R)-2-hydroxypentyl]-6-(4-oxopentyl)piperidine-1-carboxylate is CCC[C@@H](O)C[C@@H]1CCC[C@@H](CCCC(C)=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,6S)-2-[(2R)-2-hydroxypentyl]-6-(4-oxopentyl)piperidine-1-carboxylate?
The InChIKey is JVOZEBMLLITSBB-FGTMMUONSA-N. The full InChI is InChI=1S/C20H37NO4/c1-6-9-18(23)14-17-13-8-12-16(11-7-10-15(2)22)21(17)19(24)25-20(3,4)5/h16-18,23H,6-14H2,1-5H3/t16-,17+,18-/m1/s1.
What are the key properties of tert-butyl (2S,6S)-2-[(2R)-2-hydroxypentyl]-6-(4-oxopentyl)piperidine-1-carboxylate?
tert-butyl (2S,6S)-2-[(2R)-2-hydroxypentyl]-6-(4-oxopentyl)piperidine-1-carboxylate has a molecular weight of 355.52 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,6S)-2-[(2R)-2-hydroxypentyl]-6-(4-oxopentyl)piperidine-1-carboxylate is sourced from PubChem (CID 44605571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).