N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl]but-3-ynamide

C11H18N2O4 — CID 11064572

IUPACN-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl]but-3-ynamide
SMILESC#CCC(=O)NC[C@H]1N[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H18N2O4/c1-3-4-8(14)12-5-7-10(16)11(17)9(15)6(2)13-7/h1,6-7,9-11,13,15-17H,4-5H2,2H3,(H,12,14)/t6-,7+,9+,10+,11+/m0/s1
InChIKeySJDYWALLZMBWKH-CNYIRLTGSA-N
MW242.27 g/mol
LogP-2.43
Rot. Bonds3

About N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl]but-3-ynamide

N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl]but-3-ynamide (PubChem CID 11064572) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl]but-3-ynamide.

Molecular Properties

Compound NameN-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl]but-3-ynamide
PubChem CID11064572
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC NameN-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl]but-3-ynamide
SMILESC#CCC(=O)NC[C@H]1N[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H18N2O4/c1-3-4-8(14)12-5-7-10(16)11(17)9(15)6(2)13-7/h1,6-7,9-11,13,15-17H,4-5H2,2H3,(H,12,14)/t6-,7+,9+,10+,11+/m0/s1
InChIKeySJDYWALLZMBWKH-CNYIRLTGSA-N
XLogP-2.43
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 5-2.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl]but-3-ynamide with MolForge

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Related Compounds

2-Acetamido-1,5-imino-1,2,5-trideoxy-D-glucitol
CID 122617
N-(((2R,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-methylpiperidin-2-yl)methyl)acetamide
CID 10889373
Iminocyclitol, 6
CID 22073436
Acetamidodeoxynojirimycin
CID 10443438
2-Acetamido-1,2-dideoxynojirimycin Hydrochloride
CID 57384041
N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide
CID 452004
N-[1-(7-aminoheptyl)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide, 2
CID 50997770
N-[1-(7-azidoheptyl)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide, 5
CID 50997774
N-((3R,4R)-3,4,5-Trihydroxy-piperidin-2-ylmethyl)-acetamide
CID 44319624
N-[(3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide
CID 71747145
N-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-1-ium-3-yl]acetamide
CID 40510335
N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-1-ium-2-yl]methyl]acetamide
CID 72199693

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl]but-3-ynamide?
The IUPAC name of N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl]but-3-ynamide (CID 11064572) is N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl]but-3-ynamide.
What is the SMILES notation for N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl]but-3-ynamide?
The canonical SMILES for N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl]but-3-ynamide is C#CCC(=O)NC[C@H]1N[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl]but-3-ynamide?
The InChIKey is SJDYWALLZMBWKH-CNYIRLTGSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-3-4-8(14)12-5-7-10(16)11(17)9(15)6(2)13-7/h1,6-7,9-11,13,15-17H,4-5H2,2H3,(H,12,14)/t6-,7+,9+,10+,11+/m0/s1.
What are the key properties of N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl]but-3-ynamide?
N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl]but-3-ynamide has a molecular weight of 242.27 g/mol, XLogP of -2.43, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl]but-3-ynamide is sourced from PubChem (CID 11064572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).