methyl 10-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-10-oxodecanoate

C16H29NO5 — CID 176754655

IUPACmethyl 10-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-10-oxodecanoate
SMILESCOC(=O)CCCCCCCCC(=O)N1C[C@H](O)C[C@H]1CO
InChIInChI=1S/C16H29NO5/c1-22-16(21)9-7-5-3-2-4-6-8-15(20)17-11-14(19)10-13(17)12-18/h13-14,18-19H,2-12H2,1H3/t13-,14+/m0/s1
InChIKeyNIOMPAMNHTWSBK-UONOGXRCSA-N
MW315.41 g/mol
LogP1.23
Rot. Bonds10

About methyl 10-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-10-oxodecanoate

methyl 10-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-10-oxodecanoate (PubChem CID 176754655) has the molecular formula C16H29NO5 and a molecular weight of 315.41 g/mol. Its IUPAC name is methyl 10-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-10-oxodecanoate.

Molecular Properties

Compound Namemethyl 10-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-10-oxodecanoate
PubChem CID176754655
Molecular FormulaC16H29NO5
Molecular Weight315.41 g/mol
Exact Mass315.20
IUPAC Namemethyl 10-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-10-oxodecanoate
SMILESCOC(=O)CCCCCCCCC(=O)N1C[C@H](O)C[C@H]1CO
InChIInChI=1S/C16H29NO5/c1-22-16(21)9-7-5-3-2-4-6-8-15(20)17-11-14(19)10-13(17)12-18/h13-14,18-19H,2-12H2,1H3/t13-,14+/m0/s1
InChIKeyNIOMPAMNHTWSBK-UONOGXRCSA-N
XLogP1.23
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]hexadecan-1-one
CID 170241396
1-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-(sulfanylamino)hexan-1-one
CID 153349275
[6-[(2R,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]urea
CID 121419437
N-[6-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]pentadecanamide
CID 66701890
N-[6-[(4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]hex-5-ynamide
CID 170122689
4-[[3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]amino]-4-oxobutanoic acid
CID 166590760
7-amino-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]heptan-1-one
CID 66055629
methyl 1-heptanoyl-4-hydroxypyrrolidine-2-carboxylate
CID 112632311
3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanenitrile
CID 130685305
3-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanenitrile
CID 130943841

Frequently Asked Questions

What is the IUPAC name of methyl 10-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-10-oxodecanoate?
The IUPAC name of methyl 10-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-10-oxodecanoate (CID 176754655) is methyl 10-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-10-oxodecanoate.
What is the SMILES notation for methyl 10-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-10-oxodecanoate?
The canonical SMILES for methyl 10-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-10-oxodecanoate is COC(=O)CCCCCCCCC(=O)N1C[C@H](O)C[C@H]1CO.
What is the InChIKey of methyl 10-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-10-oxodecanoate?
The InChIKey is NIOMPAMNHTWSBK-UONOGXRCSA-N. The full InChI is InChI=1S/C16H29NO5/c1-22-16(21)9-7-5-3-2-4-6-8-15(20)17-11-14(19)10-13(17)12-18/h13-14,18-19H,2-12H2,1H3/t13-,14+/m0/s1.
What are the key properties of methyl 10-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-10-oxodecanoate?
methyl 10-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-10-oxodecanoate has a molecular weight of 315.41 g/mol, XLogP of 1.23, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-10-oxodecanoate is sourced from PubChem (CID 176754655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).