(2R,3S,4S,5R)-2-[(3-chloroanilino)methyl]-5-(hydroxymethyl)oxolane-3,4-diol

C12H16ClNO4 — CID 10683684

IUPAC(2R,3S,4S,5R)-2-[(3-chloroanilino)methyl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@H](CNc2cccc(Cl)c2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H16ClNO4/c13-7-2-1-3-8(4-7)14-5-9-11(16)12(17)10(6-15)18-9/h1-4,9-12,14-17H,5-6H2/t9-,10-,11-,12-/m1/s1
InChIKeyYIRYIVZUCRBTNS-DDHJBXDOSA-N
MW273.72 g/mol
LogP0.23
Rot. Bonds4

About (2R,3S,4S,5R)-2-[(3-chloroanilino)methyl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3S,4S,5R)-2-[(3-chloroanilino)methyl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 10683684) has the molecular formula C12H16ClNO4 and a molecular weight of 273.72 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-[(3-chloroanilino)methyl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2-[(3-chloroanilino)methyl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID10683684
Molecular FormulaC12H16ClNO4
Molecular Weight273.72 g/mol
Exact Mass273.08
IUPAC Name(2R,3S,4S,5R)-2-[(3-chloroanilino)methyl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@H](CNc2cccc(Cl)c2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H16ClNO4/c13-7-2-1-3-8(4-7)14-5-9-11(16)12(17)10(6-15)18-9/h1-4,9-12,14-17H,5-6H2/t9-,10-,11-,12-/m1/s1
InChIKeyYIRYIVZUCRBTNS-DDHJBXDOSA-N
XLogP0.23
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R,3S,4S,5R)-2-[(3-chloroanilino)methyl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

1-(3-chlorophenyl)-3-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]urea
CID 162796889
(2S,3R,4R,5R,6R)-2-(3-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7078468
(2S,3S,4R,5S,6S)-2-(3-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7074542
N,N'-bis(3-chlorophenyl)ethane-1,2-diamine
CID 14274750
1-(3-chlorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]urea;dihydrochloride
CID 146118680
(2R,3R,4S,5S,6R)-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 72722554
1-(3-chloroanilino)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methyl-5-phenylimidazole-2-thione
CID 10647124
1-(3-chlorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]urea;dihydrochloride
CID 146118593
(2S,3R,4R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 173365188
1-(3-chlorophenyl)-3-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]urea
CID 162796901
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-(3-methylanilino)oxane-3,4,5-triol
CID 131865322
N'-(3-chlorophenyl)-N-cyclopropylethane-1,2-diamine
CID 62559395

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2-[(3-chloroanilino)methyl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4S,5R)-2-[(3-chloroanilino)methyl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 10683684) is (2R,3S,4S,5R)-2-[(3-chloroanilino)methyl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5R)-2-[(3-chloroanilino)methyl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4S,5R)-2-[(3-chloroanilino)methyl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@H](CNc2cccc(Cl)c2)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R)-2-[(3-chloroanilino)methyl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is YIRYIVZUCRBTNS-DDHJBXDOSA-N. The full InChI is InChI=1S/C12H16ClNO4/c13-7-2-1-3-8(4-7)14-5-9-11(16)12(17)10(6-15)18-9/h1-4,9-12,14-17H,5-6H2/t9-,10-,11-,12-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-2-[(3-chloroanilino)methyl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3S,4S,5R)-2-[(3-chloroanilino)methyl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 273.72 g/mol, XLogP of 0.23, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2-[(3-chloroanilino)methyl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 10683684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).