(3S,4S)-3-hydroxy-3,4-dimethyl-1-piperidin-1-ylhex-5-ene-1,2-dione

C13H21NO3 — CID 102490545

IUPAC(3S,4S)-3-hydroxy-3,4-dimethyl-1-piperidin-1-ylhex-5-ene-1,2-dione
SMILESC=C[C@H](C)[C@](C)(O)C(=O)C(=O)N1CCCCC1
InChIInChI=1S/C13H21NO3/c1-4-10(2)13(3,17)11(15)12(16)14-8-6-5-7-9-14/h4,10,17H,1,5-9H2,2-3H3/t10-,13-/m0/s1
InChIKeyORRCTUGNZDOHKC-GWCFXTLKSA-N
MW239.31 g/mol
LogP1.14
Rot. Bonds4

About (3S,4S)-3-hydroxy-3,4-dimethyl-1-piperidin-1-ylhex-5-ene-1,2-dione

(3S,4S)-3-hydroxy-3,4-dimethyl-1-piperidin-1-ylhex-5-ene-1,2-dione (PubChem CID 102490545) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is (3S,4S)-3-hydroxy-3,4-dimethyl-1-piperidin-1-ylhex-5-ene-1,2-dione.

Molecular Properties

Compound Name(3S,4S)-3-hydroxy-3,4-dimethyl-1-piperidin-1-ylhex-5-ene-1,2-dione
PubChem CID102490545
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name(3S,4S)-3-hydroxy-3,4-dimethyl-1-piperidin-1-ylhex-5-ene-1,2-dione
SMILESC=C[C@H](C)[C@](C)(O)C(=O)C(=O)N1CCCCC1
InChIInChI=1S/C13H21NO3/c1-4-10(2)13(3,17)11(15)12(16)14-8-6-5-7-9-14/h4,10,17H,1,5-9H2,2-3H3/t10-,13-/m0/s1
InChIKeyORRCTUGNZDOHKC-GWCFXTLKSA-N
XLogP1.14
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-hydroxy-3,4-dimethyl-1-piperidin-1-ylhex-5-ene-1,2-dione?
The IUPAC name of (3S,4S)-3-hydroxy-3,4-dimethyl-1-piperidin-1-ylhex-5-ene-1,2-dione (CID 102490545) is (3S,4S)-3-hydroxy-3,4-dimethyl-1-piperidin-1-ylhex-5-ene-1,2-dione.
What is the SMILES notation for (3S,4S)-3-hydroxy-3,4-dimethyl-1-piperidin-1-ylhex-5-ene-1,2-dione?
The canonical SMILES for (3S,4S)-3-hydroxy-3,4-dimethyl-1-piperidin-1-ylhex-5-ene-1,2-dione is C=C[C@H](C)[C@](C)(O)C(=O)C(=O)N1CCCCC1.
What is the InChIKey of (3S,4S)-3-hydroxy-3,4-dimethyl-1-piperidin-1-ylhex-5-ene-1,2-dione?
The InChIKey is ORRCTUGNZDOHKC-GWCFXTLKSA-N. The full InChI is InChI=1S/C13H21NO3/c1-4-10(2)13(3,17)11(15)12(16)14-8-6-5-7-9-14/h4,10,17H,1,5-9H2,2-3H3/t10-,13-/m0/s1.
What are the key properties of (3S,4S)-3-hydroxy-3,4-dimethyl-1-piperidin-1-ylhex-5-ene-1,2-dione?
(3S,4S)-3-hydroxy-3,4-dimethyl-1-piperidin-1-ylhex-5-ene-1,2-dione has a molecular weight of 239.31 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-hydroxy-3,4-dimethyl-1-piperidin-1-ylhex-5-ene-1,2-dione is sourced from PubChem (CID 102490545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).