tert-butyl 4-[(2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]piperazine-1-carboxylate

C15H26N2O8 — CID 166937551

IUPACtert-butyl 4-[(2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C=O)CC1
InChIInChI=1S/C15H26N2O8/c1-15(2,3)25-14(24)17-6-4-16(5-7-17)13(23)12(22)11(21)10(20)9(19)8-18/h8-12,19-22H,4-7H2,1-3H3/t9-,10-,11+,12-/m1/s1
InChIKeyVXLMWRFWVQMHQS-WISYIIOYSA-N
MW362.38 g/mol
LogP-2.29
Rot. Bonds5

About tert-butyl 4-[(2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]piperazine-1-carboxylate

tert-butyl 4-[(2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]piperazine-1-carboxylate (PubChem CID 166937551) has the molecular formula C15H26N2O8 and a molecular weight of 362.38 g/mol. Its IUPAC name is tert-butyl 4-[(2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]piperazine-1-carboxylate
PubChem CID166937551
Molecular FormulaC15H26N2O8
Molecular Weight362.38 g/mol
Exact Mass362.17
IUPAC Nametert-butyl 4-[(2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C=O)CC1
InChIInChI=1S/C15H26N2O8/c1-15(2,3)25-14(24)17-6-4-16(5-7-17)13(23)12(22)11(21)10(20)9(19)8-18/h8-12,19-22H,4-7H2,1-3H3/t9-,10-,11+,12-/m1/s1
InChIKeyVXLMWRFWVQMHQS-WISYIIOYSA-N
XLogP-2.29
TPSA147.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 5-2.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[(2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

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CID 159250302
tert-butyl 4-phosphanylpiperazine-1-carboxylate;ethane
CID 90729133
tert-butyl 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate
CID 57420345
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CID 86693715
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tert-butyl 4-ethylpiperazine-1-carboxylate;formic acid
CID 170976729

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]piperazine-1-carboxylate (CID 166937551) is tert-butyl 4-[(2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C=O)CC1.
What is the InChIKey of tert-butyl 4-[(2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]piperazine-1-carboxylate?
The InChIKey is VXLMWRFWVQMHQS-WISYIIOYSA-N. The full InChI is InChI=1S/C15H26N2O8/c1-15(2,3)25-14(24)17-6-4-16(5-7-17)13(23)12(22)11(21)10(20)9(19)8-18/h8-12,19-22H,4-7H2,1-3H3/t9-,10-,11+,12-/m1/s1.
What are the key properties of tert-butyl 4-[(2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]piperazine-1-carboxylate?
tert-butyl 4-[(2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]piperazine-1-carboxylate has a molecular weight of 362.38 g/mol, XLogP of -2.29, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 166937551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).