[6-[(2R,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]urea

C12H23N3O4 — CID 121419437

IUPAC[6-[(2R,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]urea
SMILESNC(=O)NCCCCCC(=O)N1C[C@@H](O)C[C@@H]1CO
InChIInChI=1S/C12H23N3O4/c13-12(19)14-5-3-1-2-4-11(18)15-7-10(17)6-9(15)8-16/h9-10,16-17H,1-8H2,(H3,13,14,19)/t9-,10+/m1/s1
InChIKeyUDCHEFXDAZVGAN-ZJUUUORDSA-N
MW273.33 g/mol
LogP-0.83
Rot. Bonds7

About [6-[(2R,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]urea

[6-[(2R,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]urea (PubChem CID 121419437) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is [6-[(2R,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]urea.

Molecular Properties

Compound Name[6-[(2R,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]urea
PubChem CID121419437
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name[6-[(2R,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]urea
SMILESNC(=O)NCCCCCC(=O)N1C[C@@H](O)C[C@@H]1CO
InChIInChI=1S/C12H23N3O4/c13-12(19)14-5-3-1-2-4-11(18)15-7-10(17)6-9(15)8-16/h9-10,16-17H,1-8H2,(H3,13,14,19)/t9-,10+/m1/s1
InChIKeyUDCHEFXDAZVGAN-ZJUUUORDSA-N
XLogP-0.83
TPSA115.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 5-0.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-(sulfanylamino)hexan-1-one
CID 153349275
N-[6-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]pentadecanamide
CID 66701890
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
N-[6-[(4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]hex-5-ynamide
CID 170122689
methyl 10-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-10-oxodecanoate
CID 176754655
1-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]hexadecan-1-one
CID 170241396
4-[[3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]amino]-4-oxobutanoic acid
CID 166590760
[5-[(1S,8R)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-5-oxopentyl]urea
CID 95164398
(2R,4S)-N-dodecyl-4-hydroxy-1-tetradecanoylpyrrolidine-2-carboxamide
CID 11591557
7-amino-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]heptan-1-one
CID 66055629
N-[6-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]hexyl]acetamide
CID 157463961

Frequently Asked Questions

What is the IUPAC name of [6-[(2R,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]urea?
The IUPAC name of [6-[(2R,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]urea (CID 121419437) is [6-[(2R,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]urea.
What is the SMILES notation for [6-[(2R,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]urea?
The canonical SMILES for [6-[(2R,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]urea is NC(=O)NCCCCCC(=O)N1C[C@@H](O)C[C@@H]1CO.
What is the InChIKey of [6-[(2R,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]urea?
The InChIKey is UDCHEFXDAZVGAN-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H23N3O4/c13-12(19)14-5-3-1-2-4-11(18)15-7-10(17)6-9(15)8-16/h9-10,16-17H,1-8H2,(H3,13,14,19)/t9-,10+/m1/s1.
What are the key properties of [6-[(2R,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]urea?
[6-[(2R,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]urea has a molecular weight of 273.33 g/mol, XLogP of -0.83, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2R,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]urea is sourced from PubChem (CID 121419437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).