(5S)-2-hydroxy-2,7-dimethyl-5-[(E)-pyrrolidin-1-yliminomethyl]octan-3-one

C15H28N2O2 — CID 16747921

IUPAC(5S)-2-hydroxy-2,7-dimethyl-5-[(E)-pyrrolidin-1-yliminomethyl]octan-3-one
SMILESCC(C)C[C@H](/C=N/N1CCCC1)CC(=O)C(C)(C)O
InChIInChI=1S/C15H28N2O2/c1-12(2)9-13(10-14(18)15(3,4)19)11-16-17-7-5-6-8-17/h11-13,19H,5-10H2,1-4H3/b16-11+/t13-/m0/s1
InChIKeyIRRIPXPSBOKMKR-XDUBLRSXSA-N
MW268.40 g/mol
LogP2.46
Rot. Bonds7

About (5S)-2-hydroxy-2,7-dimethyl-5-[(E)-pyrrolidin-1-yliminomethyl]octan-3-one

(5S)-2-hydroxy-2,7-dimethyl-5-[(E)-pyrrolidin-1-yliminomethyl]octan-3-one (PubChem CID 16747921) has the molecular formula C15H28N2O2 and a molecular weight of 268.40 g/mol. Its IUPAC name is (5S)-2-hydroxy-2,7-dimethyl-5-[(E)-pyrrolidin-1-yliminomethyl]octan-3-one.

Molecular Properties

Compound Name(5S)-2-hydroxy-2,7-dimethyl-5-[(E)-pyrrolidin-1-yliminomethyl]octan-3-one
PubChem CID16747921
Molecular FormulaC15H28N2O2
Molecular Weight268.40 g/mol
Exact Mass268.22
IUPAC Name(5S)-2-hydroxy-2,7-dimethyl-5-[(E)-pyrrolidin-1-yliminomethyl]octan-3-one
SMILESCC(C)C[C@H](/C=N/N1CCCC1)CC(=O)C(C)(C)O
InChIInChI=1S/C15H28N2O2/c1-12(2)9-13(10-14(18)15(3,4)19)11-16-17-7-5-6-8-17/h11-13,19H,5-10H2,1-4H3/b16-11+/t13-/m0/s1
InChIKeyIRRIPXPSBOKMKR-XDUBLRSXSA-N
XLogP2.46
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-hydroxy-2,7-dimethyl-5-[(E)-pyrrolidin-1-yliminomethyl]octan-3-one?
The IUPAC name of (5S)-2-hydroxy-2,7-dimethyl-5-[(E)-pyrrolidin-1-yliminomethyl]octan-3-one (CID 16747921) is (5S)-2-hydroxy-2,7-dimethyl-5-[(E)-pyrrolidin-1-yliminomethyl]octan-3-one.
What is the SMILES notation for (5S)-2-hydroxy-2,7-dimethyl-5-[(E)-pyrrolidin-1-yliminomethyl]octan-3-one?
The canonical SMILES for (5S)-2-hydroxy-2,7-dimethyl-5-[(E)-pyrrolidin-1-yliminomethyl]octan-3-one is CC(C)C[C@H](/C=N/N1CCCC1)CC(=O)C(C)(C)O.
What is the InChIKey of (5S)-2-hydroxy-2,7-dimethyl-5-[(E)-pyrrolidin-1-yliminomethyl]octan-3-one?
The InChIKey is IRRIPXPSBOKMKR-XDUBLRSXSA-N. The full InChI is InChI=1S/C15H28N2O2/c1-12(2)9-13(10-14(18)15(3,4)19)11-16-17-7-5-6-8-17/h11-13,19H,5-10H2,1-4H3/b16-11+/t13-/m0/s1.
What are the key properties of (5S)-2-hydroxy-2,7-dimethyl-5-[(E)-pyrrolidin-1-yliminomethyl]octan-3-one?
(5S)-2-hydroxy-2,7-dimethyl-5-[(E)-pyrrolidin-1-yliminomethyl]octan-3-one has a molecular weight of 268.40 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-hydroxy-2,7-dimethyl-5-[(E)-pyrrolidin-1-yliminomethyl]octan-3-one is sourced from PubChem (CID 16747921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).