(2R,3S,5S)-2-[[(4-chlorophenyl)methylamino]methyl]-6-methoxyoxane-3,4,5-triol

C14H20ClNO5 — CID 72836879

IUPAC(2R,3S,5S)-2-[[(4-chlorophenyl)methylamino]methyl]-6-methoxyoxane-3,4,5-triol
SMILESCOC1O[C@H](CNCc2ccc(Cl)cc2)[C@@H](O)C(O)[C@@H]1O
InChIInChI=1S/C14H20ClNO5/c1-20-14-13(19)12(18)11(17)10(21-14)7-16-6-8-2-4-9(15)5-3-8/h2-5,10-14,16-19H,6-7H2,1H3/t10-,11-,12?,13+,14?/m1/s1
InChIKeyUOQUWMZBAWRMFM-WCCYQHBJSA-N
MW317.77 g/mol
LogP-0.12
Rot. Bonds5

About (2R,3S,5S)-2-[[(4-chlorophenyl)methylamino]methyl]-6-methoxyoxane-3,4,5-triol

(2R,3S,5S)-2-[[(4-chlorophenyl)methylamino]methyl]-6-methoxyoxane-3,4,5-triol (PubChem CID 72836879) has the molecular formula C14H20ClNO5 and a molecular weight of 317.77 g/mol. Its IUPAC name is (2R,3S,5S)-2-[[(4-chlorophenyl)methylamino]methyl]-6-methoxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,5S)-2-[[(4-chlorophenyl)methylamino]methyl]-6-methoxyoxane-3,4,5-triol
PubChem CID72836879
Molecular FormulaC14H20ClNO5
Molecular Weight317.77 g/mol
Exact Mass317.10
IUPAC Name(2R,3S,5S)-2-[[(4-chlorophenyl)methylamino]methyl]-6-methoxyoxane-3,4,5-triol
SMILESCOC1O[C@H](CNCc2ccc(Cl)cc2)[C@@H](O)C(O)[C@@H]1O
InChIInChI=1S/C14H20ClNO5/c1-20-14-13(19)12(18)11(17)10(21-14)7-16-6-8-2-4-9(15)5-3-8/h2-5,10-14,16-19H,6-7H2,1H3/t10-,11-,12?,13+,14?/m1/s1
InChIKeyUOQUWMZBAWRMFM-WCCYQHBJSA-N
XLogP-0.12
TPSA91.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S)-2-[[(4-chlorophenyl)methylamino]methyl]-6-methoxyoxane-3,4,5-triol?
The IUPAC name of (2R,3S,5S)-2-[[(4-chlorophenyl)methylamino]methyl]-6-methoxyoxane-3,4,5-triol (CID 72836879) is (2R,3S,5S)-2-[[(4-chlorophenyl)methylamino]methyl]-6-methoxyoxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,5S)-2-[[(4-chlorophenyl)methylamino]methyl]-6-methoxyoxane-3,4,5-triol?
The canonical SMILES for (2R,3S,5S)-2-[[(4-chlorophenyl)methylamino]methyl]-6-methoxyoxane-3,4,5-triol is COC1O[C@H](CNCc2ccc(Cl)cc2)[C@@H](O)C(O)[C@@H]1O.
What is the InChIKey of (2R,3S,5S)-2-[[(4-chlorophenyl)methylamino]methyl]-6-methoxyoxane-3,4,5-triol?
The InChIKey is UOQUWMZBAWRMFM-WCCYQHBJSA-N. The full InChI is InChI=1S/C14H20ClNO5/c1-20-14-13(19)12(18)11(17)10(21-14)7-16-6-8-2-4-9(15)5-3-8/h2-5,10-14,16-19H,6-7H2,1H3/t10-,11-,12?,13+,14?/m1/s1.
What are the key properties of (2R,3S,5S)-2-[[(4-chlorophenyl)methylamino]methyl]-6-methoxyoxane-3,4,5-triol?
(2R,3S,5S)-2-[[(4-chlorophenyl)methylamino]methyl]-6-methoxyoxane-3,4,5-triol has a molecular weight of 317.77 g/mol, XLogP of -0.12, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S)-2-[[(4-chlorophenyl)methylamino]methyl]-6-methoxyoxane-3,4,5-triol is sourced from PubChem (CID 72836879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).