N-[6-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]hexyl]acetamide

C13H26N2O3 — CID 157463961

IUPACN-[6-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]hexyl]acetamide
SMILESCC(=O)NCCCCCCN1CC(O)C[C@H]1CO
InChIInChI=1S/C13H26N2O3/c1-11(17)14-6-4-2-3-5-7-15-9-13(18)8-12(15)10-16/h12-13,16,18H,2-10H2,1H3,(H,14,17)/t12-,13?/m0/s1
InChIKeyBUGGUMMQXXNZEI-UEWDXFNNSA-N
MW258.36 g/mol
LogP0.11
Rot. Bonds8

About N-[6-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]hexyl]acetamide

N-[6-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]hexyl]acetamide (PubChem CID 157463961) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is N-[6-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]hexyl]acetamide.

Molecular Properties

Compound NameN-[6-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]hexyl]acetamide
PubChem CID157463961
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC NameN-[6-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]hexyl]acetamide
SMILESCC(=O)NCCCCCCN1CC(O)C[C@H]1CO
InChIInChI=1S/C13H26N2O3/c1-11(17)14-6-4-2-3-5-7-15-9-13(18)8-12(15)10-16/h12-13,16,18H,2-10H2,1H3,(H,14,17)/t12-,13?/m0/s1
InChIKeyBUGGUMMQXXNZEI-UEWDXFNNSA-N
XLogP0.11
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,5S)-1-hexadecyl-5-(hydroxymethyl)pyrrolidin-3-ol
CID 156737514
1-(2-acetamidoethyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351292
N-[5-(hydroxymethyl)-1-nonylpyrrolidin-3-yl]acetamide
CID 77270059
2-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]acetic acid
CID 134574205
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]acetamide
CID 70842274
[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
3-[(4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]propanenitrile
CID 69419168
3-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]propanenitrile
CID 68644224
2-(hydroxymethyl)-1-nonylpiperidin-4-ol
CID 126625553
1-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-(sulfanylamino)hexan-1-one
CID 153349275
6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[6-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]hexyl]hexanamide
CID 118944214

Frequently Asked Questions

What is the IUPAC name of N-[6-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]hexyl]acetamide?
The IUPAC name of N-[6-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]hexyl]acetamide (CID 157463961) is N-[6-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]hexyl]acetamide.
What is the SMILES notation for N-[6-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]hexyl]acetamide?
The canonical SMILES for N-[6-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]hexyl]acetamide is CC(=O)NCCCCCCN1CC(O)C[C@H]1CO.
What is the InChIKey of N-[6-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]hexyl]acetamide?
The InChIKey is BUGGUMMQXXNZEI-UEWDXFNNSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-11(17)14-6-4-2-3-5-7-15-9-13(18)8-12(15)10-16/h12-13,16,18H,2-10H2,1H3,(H,14,17)/t12-,13?/m0/s1.
What are the key properties of N-[6-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]hexyl]acetamide?
N-[6-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]hexyl]acetamide has a molecular weight of 258.36 g/mol, XLogP of 0.11, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]hexyl]acetamide is sourced from PubChem (CID 157463961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).