1-[(2S,4R)-2-ethynyl-4-hydroxypyrrolidin-1-yl]tridecane-1,12-dione;osmium(1+)

C19H30NO3Os — CID 163827777

IUPAC1-[(2S,4R)-2-ethynyl-4-hydroxypyrrolidin-1-yl]tridecane-1,12-dione;osmium(1+)
SMILES[C-]#C[C@@H]1C[C@@H](O)CN1C(=O)CCCCCCCCCCC(C)=O.[Os+]
InChIInChI=1S/C19H30NO3.Os/c1-3-17-14-18(22)15-20(17)19(23)13-11-9-7-5-4-6-8-10-12-16(2)21;/h17-18,22H,4-15H2,2H3;/q-1;+1/t17-,18-;/m1./s1
InChIKeyQPEBVVKMGKRXCP-JAXOOIEVSA-N
MW510.68 g/mol
LogP3.03
Rot. Bonds11

About 1-[(2S,4R)-2-ethynyl-4-hydroxypyrrolidin-1-yl]tridecane-1,12-dione;osmium(1+)

1-[(2S,4R)-2-ethynyl-4-hydroxypyrrolidin-1-yl]tridecane-1,12-dione;osmium(1+) (PubChem CID 163827777) has the molecular formula C19H30NO3Os and a molecular weight of 510.68 g/mol. Its IUPAC name is 1-[(2S,4R)-2-ethynyl-4-hydroxypyrrolidin-1-yl]tridecane-1,12-dione;osmium(1+).

Molecular Properties

Compound Name1-[(2S,4R)-2-ethynyl-4-hydroxypyrrolidin-1-yl]tridecane-1,12-dione;osmium(1+)
PubChem CID163827777
Molecular FormulaC19H30NO3Os
Molecular Weight510.68 g/mol
Exact Mass512.18
IUPAC Name1-[(2S,4R)-2-ethynyl-4-hydroxypyrrolidin-1-yl]tridecane-1,12-dione;osmium(1+)
SMILES[C-]#C[C@@H]1C[C@@H](O)CN1C(=O)CCCCCCCCCCC(C)=O.[Os+]
InChIInChI=1S/C19H30NO3.Os/c1-3-17-14-18(22)15-20(17)19(23)13-11-9-7-5-4-6-8-10-12-16(2)21;/h17-18,22H,4-15H2,2H3;/q-1;+1/t17-,18-;/m1./s1
InChIKeyQPEBVVKMGKRXCP-JAXOOIEVSA-N
XLogP3.03
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.68
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(2S,4R)-2-ethynyl-4-hydroxypyrrolidin-1-yl]tridecane-1,12-dione;osmium(1+) with MolForge

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Related Compounds

1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]tridecane-1,12-dione
CID 126580608
1-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]tridecane-1,12-dione
CID 155003231
1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 3925551
(2S)-4-hydroxy-1-icosanoylpyrrolidine-2-carboxylic acid
CID 57258190
1-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]hexadecan-1-one
CID 170241396
1-docosanoyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 78122778
(2S,4R)-4-hydroxy-1-octadecanoylpyrrolidine-2-carboxylic acid;methanol
CID 175485111
1-[(2S,4S)-4-hydroxy-2-[2-[2-hydroxyethoxy(methyl)phosphoryl]ethyl]pyrrolidin-1-yl]undecane-1,10-dione
CID 58271366
methyl 1-heptanoyl-4-hydroxypyrrolidine-2-carboxylate
CID 112632311
methyl 10-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-10-oxodecanoate
CID 176754655
1-(3-hydroxypyrrolidin-1-yl)tridecane-1,12-dione
CID 134480941
7-amino-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]heptan-1-one
CID 66055629

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-2-ethynyl-4-hydroxypyrrolidin-1-yl]tridecane-1,12-dione;osmium(1+)?
The IUPAC name of 1-[(2S,4R)-2-ethynyl-4-hydroxypyrrolidin-1-yl]tridecane-1,12-dione;osmium(1+) (CID 163827777) is 1-[(2S,4R)-2-ethynyl-4-hydroxypyrrolidin-1-yl]tridecane-1,12-dione;osmium(1+).
What is the SMILES notation for 1-[(2S,4R)-2-ethynyl-4-hydroxypyrrolidin-1-yl]tridecane-1,12-dione;osmium(1+)?
The canonical SMILES for 1-[(2S,4R)-2-ethynyl-4-hydroxypyrrolidin-1-yl]tridecane-1,12-dione;osmium(1+) is [C-]#C[C@@H]1C[C@@H](O)CN1C(=O)CCCCCCCCCCC(C)=O.[Os+].
What is the InChIKey of 1-[(2S,4R)-2-ethynyl-4-hydroxypyrrolidin-1-yl]tridecane-1,12-dione;osmium(1+)?
The InChIKey is QPEBVVKMGKRXCP-JAXOOIEVSA-N. The full InChI is InChI=1S/C19H30NO3.Os/c1-3-17-14-18(22)15-20(17)19(23)13-11-9-7-5-4-6-8-10-12-16(2)21;/h17-18,22H,4-15H2,2H3;/q-1;+1/t17-,18-;/m1./s1.
What are the key properties of 1-[(2S,4R)-2-ethynyl-4-hydroxypyrrolidin-1-yl]tridecane-1,12-dione;osmium(1+)?
1-[(2S,4R)-2-ethynyl-4-hydroxypyrrolidin-1-yl]tridecane-1,12-dione;osmium(1+) has a molecular weight of 510.68 g/mol, XLogP of 3.03, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-2-ethynyl-4-hydroxypyrrolidin-1-yl]tridecane-1,12-dione;osmium(1+) is sourced from PubChem (CID 163827777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).