(2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldecane-1,3-dione

C16H29NO3 — CID 163048756

IUPAC(2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldecane-1,3-dione
SMILESCCCCCCCC(=O)[C@@H](C)C(=O)N1CCC[C@@H]1CO
InChIInChI=1S/C16H29NO3/c1-3-4-5-6-7-10-15(19)13(2)16(20)17-11-8-9-14(17)12-18/h13-14,18H,3-12H2,1-2H3/t13-,14-/m1/s1
InChIKeyQFHBLKBGYAASBK-ZIAGYGMSSA-N
MW283.41 g/mol
LogP2.54
Rot. Bonds9

About (2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldecane-1,3-dione

(2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldecane-1,3-dione (PubChem CID 163048756) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is (2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldecane-1,3-dione.

Molecular Properties

Compound Name(2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldecane-1,3-dione
PubChem CID163048756
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Name(2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldecane-1,3-dione
SMILESCCCCCCCC(=O)[C@@H](C)C(=O)N1CCC[C@@H]1CO
InChIInChI=1S/C16H29NO3/c1-3-4-5-6-7-10-15(19)13(2)16(20)17-11-8-9-14(17)12-18/h13-14,18H,3-12H2,1-2H3/t13-,14-/m1/s1
InChIKeyQFHBLKBGYAASBK-ZIAGYGMSSA-N
XLogP2.54
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Scalusamide A
CID 11437493
Scalusamide C
CID 11300577
(E,2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-8-ene-1,3-dione
CID 26204016
(E)-1-[2-(Hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-8-ene-1,3-dione
CID 45359310
(2R,4R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,4-dimethylhexan-1-one
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(2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-8-ene-1,3-dione
CID 162858943
(2R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-propyloctan-1-one
CID 10880138
2-Cyclohexyl-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 17828568
1-[2-(Hydroxymethyl)pyrrolidin-1-yl]hexadecan-1-one
CID 21299145
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]hexadecan-1-one
CID 44219223
Stearoyl-Prolinol
CID 44219374
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]tetradecan-1-one
CID 44219376

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldecane-1,3-dione?
The IUPAC name of (2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldecane-1,3-dione (CID 163048756) is (2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldecane-1,3-dione.
What is the SMILES notation for (2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldecane-1,3-dione?
The canonical SMILES for (2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldecane-1,3-dione is CCCCCCCC(=O)[C@@H](C)C(=O)N1CCC[C@@H]1CO.
What is the InChIKey of (2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldecane-1,3-dione?
The InChIKey is QFHBLKBGYAASBK-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H29NO3/c1-3-4-5-6-7-10-15(19)13(2)16(20)17-11-8-9-14(17)12-18/h13-14,18H,3-12H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of (2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldecane-1,3-dione?
(2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldecane-1,3-dione has a molecular weight of 283.41 g/mol, XLogP of 2.54, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldecane-1,3-dione is sourced from PubChem (CID 163048756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).