(E)-4-chloro-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide

C10H16ClNO6 — CID 131700143

IUPAC(E)-4-chloro-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide
SMILESO=C(/C=C/CCl)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
InChIInChI=1S/C10H16ClNO6/c11-3-1-2-6(14)12-7-9(16)8(15)5(4-13)18-10(7)17/h1-2,5,7-10,13,15-17H,3-4H2,(H,12,14)/b2-1+/t5-,7-,8-,9-,10-/m1/s1
InChIKeyLKECTNVLFDGIBK-KKRTVAFTSA-N
MW281.69 g/mol
LogP-2.30
Rot. Bonds4

About (E)-4-chloro-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide

(E)-4-chloro-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide (PubChem CID 131700143) has the molecular formula C10H16ClNO6 and a molecular weight of 281.69 g/mol. Its IUPAC name is (E)-4-chloro-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-chloro-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide
PubChem CID131700143
Molecular FormulaC10H16ClNO6
Molecular Weight281.69 g/mol
Exact Mass281.07
IUPAC Name(E)-4-chloro-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide
SMILESO=C(/C=C/CCl)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
InChIInChI=1S/C10H16ClNO6/c11-3-1-2-6(14)12-7-9(16)8(15)5(4-13)18-10(7)17/h1-2,5,7-10,13,15-17H,3-4H2,(H,12,14)/b2-1+/t5-,7-,8-,9-,10-/m1/s1
InChIKeyLKECTNVLFDGIBK-KKRTVAFTSA-N
XLogP-2.30
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.69
LogP ≤ 5-2.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide
CID 25138373
N-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11869611
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 58718646
N-[(3S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 16757753
N-[(2R,3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11861101
(E)-3-(3,4-dichlorophenyl)-N-[(2S,3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide
CID 67974534
2,2,2-trichloro-N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 129387737
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide
CID 122492503
2-sulfanyl-N-[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 138986916
1-methyl-3-[(2R,3S,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea
CID 100567156
methyl N-[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 140749767
2-fluoro-N-[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 102170219

Frequently Asked Questions

What is the IUPAC name of (E)-4-chloro-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide?
The IUPAC name of (E)-4-chloro-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide (CID 131700143) is (E)-4-chloro-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide.
What is the SMILES notation for (E)-4-chloro-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide?
The canonical SMILES for (E)-4-chloro-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide is O=C(/C=C/CCl)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O.
What is the InChIKey of (E)-4-chloro-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide?
The InChIKey is LKECTNVLFDGIBK-KKRTVAFTSA-N. The full InChI is InChI=1S/C10H16ClNO6/c11-3-1-2-6(14)12-7-9(16)8(15)5(4-13)18-10(7)17/h1-2,5,7-10,13,15-17H,3-4H2,(H,12,14)/b2-1+/t5-,7-,8-,9-,10-/m1/s1.
What are the key properties of (E)-4-chloro-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide?
(E)-4-chloro-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide has a molecular weight of 281.69 g/mol, XLogP of -2.30, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-chloro-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide is sourced from PubChem (CID 131700143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).