(6S)-6-hydroxy-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]octan-1-one

C17H26N2O2 — CID 163084502

IUPAC(6S)-6-hydroxy-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]octan-1-one
SMILESCC[C@H](O)CCCCC(=O)N1CCC[C@@H]1c1cccnc1
InChIInChI=1S/C17H26N2O2/c1-2-15(20)8-3-4-10-17(21)19-12-6-9-16(19)14-7-5-11-18-13-14/h5,7,11,13,15-16,20H,2-4,6,8-10,12H2,1H3/t15-,16+/m0/s1
InChIKeyNVHSWPFVLXRSOI-JKSUJKDBSA-N
MW290.41 g/mol
LogP3.08
Rot. Bonds7

About (6S)-6-hydroxy-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]octan-1-one

(6S)-6-hydroxy-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]octan-1-one (PubChem CID 163084502) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is (6S)-6-hydroxy-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]octan-1-one.

Molecular Properties

Compound Name(6S)-6-hydroxy-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]octan-1-one
PubChem CID163084502
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name(6S)-6-hydroxy-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]octan-1-one
SMILESCC[C@H](O)CCCCC(=O)N1CCC[C@@H]1c1cccnc1
InChIInChI=1S/C17H26N2O2/c1-2-15(20)8-3-4-10-17(21)19-12-6-9-16(19)14-7-5-11-18-13-14/h5,7,11,13,15-16,20H,2-4,6,8-10,12H2,1H3/t15-,16+/m0/s1
InChIKeyNVHSWPFVLXRSOI-JKSUJKDBSA-N
XLogP3.08
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-hydroxy-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]octan-1-one?
The IUPAC name of (6S)-6-hydroxy-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]octan-1-one (CID 163084502) is (6S)-6-hydroxy-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]octan-1-one.
What is the SMILES notation for (6S)-6-hydroxy-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]octan-1-one?
The canonical SMILES for (6S)-6-hydroxy-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]octan-1-one is CC[C@H](O)CCCCC(=O)N1CCC[C@@H]1c1cccnc1.
What is the InChIKey of (6S)-6-hydroxy-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]octan-1-one?
The InChIKey is NVHSWPFVLXRSOI-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-2-15(20)8-3-4-10-17(21)19-12-6-9-16(19)14-7-5-11-18-13-14/h5,7,11,13,15-16,20H,2-4,6,8-10,12H2,1H3/t15-,16+/m0/s1.
What are the key properties of (6S)-6-hydroxy-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]octan-1-one?
(6S)-6-hydroxy-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]octan-1-one has a molecular weight of 290.41 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-hydroxy-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]octan-1-one is sourced from PubChem (CID 163084502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).