(2S,3R,4S,5S)-2-methyl-5-(4-methylphenyl)pyrrolidine-3,4-diol

C12H17NO2 — CID 53306935

IUPAC(2S,3R,4S,5S)-2-methyl-5-(4-methylphenyl)pyrrolidine-3,4-diol
SMILESCc1ccc([C@@H]2N[C@@H](C)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C12H17NO2/c1-7-3-5-9(6-4-7)10-12(15)11(14)8(2)13-10/h3-6,8,10-15H,1-2H3/t8-,10-,11+,12-/m0/s1
InChIKeyVSLJKQDKGOXAQN-IXLVHKGHSA-N
MW207.27 g/mol
LogP0.75
Rot. Bonds1

About (2S,3R,4S,5S)-2-methyl-5-(4-methylphenyl)pyrrolidine-3,4-diol

(2S,3R,4S,5S)-2-methyl-5-(4-methylphenyl)pyrrolidine-3,4-diol (PubChem CID 53306935) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is (2S,3R,4S,5S)-2-methyl-5-(4-methylphenyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S,5S)-2-methyl-5-(4-methylphenyl)pyrrolidine-3,4-diol
PubChem CID53306935
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name(2S,3R,4S,5S)-2-methyl-5-(4-methylphenyl)pyrrolidine-3,4-diol
SMILESCc1ccc([C@@H]2N[C@@H](C)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C12H17NO2/c1-7-3-5-9(6-4-7)10-12(15)11(14)8(2)13-10/h3-6,8,10-15H,1-2H3/t8-,10-,11+,12-/m0/s1
InChIKeyVSLJKQDKGOXAQN-IXLVHKGHSA-N
XLogP0.75
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-2-methyl-5-(4-methylphenyl)pyrrolidine-3,4-diol?
The IUPAC name of (2S,3R,4S,5S)-2-methyl-5-(4-methylphenyl)pyrrolidine-3,4-diol (CID 53306935) is (2S,3R,4S,5S)-2-methyl-5-(4-methylphenyl)pyrrolidine-3,4-diol.
What is the SMILES notation for (2S,3R,4S,5S)-2-methyl-5-(4-methylphenyl)pyrrolidine-3,4-diol?
The canonical SMILES for (2S,3R,4S,5S)-2-methyl-5-(4-methylphenyl)pyrrolidine-3,4-diol is Cc1ccc([C@@H]2N[C@@H](C)[C@@H](O)[C@H]2O)cc1.
What is the InChIKey of (2S,3R,4S,5S)-2-methyl-5-(4-methylphenyl)pyrrolidine-3,4-diol?
The InChIKey is VSLJKQDKGOXAQN-IXLVHKGHSA-N. The full InChI is InChI=1S/C12H17NO2/c1-7-3-5-9(6-4-7)10-12(15)11(14)8(2)13-10/h3-6,8,10-15H,1-2H3/t8-,10-,11+,12-/m0/s1.
What are the key properties of (2S,3R,4S,5S)-2-methyl-5-(4-methylphenyl)pyrrolidine-3,4-diol?
(2S,3R,4S,5S)-2-methyl-5-(4-methylphenyl)pyrrolidine-3,4-diol has a molecular weight of 207.27 g/mol, XLogP of 0.75, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-2-methyl-5-(4-methylphenyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 53306935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).