(1R,2S,3R,5R)-3-[(3-chlorophenyl)methylamino]-5-(hydroxymethyl)cyclopentane-1,2-diol

C13H18ClNO3 — CID 75529440

IUPAC(1R,2S,3R,5R)-3-[(3-chlorophenyl)methylamino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESOC[C@H]1C[C@@H](NCc2cccc(Cl)c2)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H18ClNO3/c14-10-3-1-2-8(4-10)6-15-11-5-9(7-16)12(17)13(11)18/h1-4,9,11-13,15-18H,5-7H2/t9-,11-,12-,13+/m1/s1
InChIKeyJOZWMJGAHZTWNN-JHEVNIALSA-N
MW271.74 g/mol
LogP0.53
Rot. Bonds4

About (1R,2S,3R,5R)-3-[(3-chlorophenyl)methylamino]-5-(hydroxymethyl)cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-[(3-chlorophenyl)methylamino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 75529440) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[(3-chlorophenyl)methylamino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[(3-chlorophenyl)methylamino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID75529440
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name(1R,2S,3R,5R)-3-[(3-chlorophenyl)methylamino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESOC[C@H]1C[C@@H](NCc2cccc(Cl)c2)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H18ClNO3/c14-10-3-1-2-8(4-10)6-15-11-5-9(7-16)12(17)13(11)18/h1-4,9,11-13,15-18H,5-7H2/t9-,11-,12-,13+/m1/s1
InChIKeyJOZWMJGAHZTWNN-JHEVNIALSA-N
XLogP0.53
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[(3-chlorophenyl)methylamino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[(3-chlorophenyl)methylamino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 75529440) is (1R,2S,3R,5R)-3-[(3-chlorophenyl)methylamino]-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[(3-chlorophenyl)methylamino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[(3-chlorophenyl)methylamino]-5-(hydroxymethyl)cyclopentane-1,2-diol is OC[C@H]1C[C@@H](NCc2cccc(Cl)c2)[C@H](O)[C@@H]1O.
What is the InChIKey of (1R,2S,3R,5R)-3-[(3-chlorophenyl)methylamino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is JOZWMJGAHZTWNN-JHEVNIALSA-N. The full InChI is InChI=1S/C13H18ClNO3/c14-10-3-1-2-8(4-10)6-15-11-5-9(7-16)12(17)13(11)18/h1-4,9,11-13,15-18H,5-7H2/t9-,11-,12-,13+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[(3-chlorophenyl)methylamino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[(3-chlorophenyl)methylamino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 271.74 g/mol, XLogP of 0.53, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[(3-chlorophenyl)methylamino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 75529440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).