(2R,3S,4R)-3,4-bis(hydroxymethyl)-1-methyl-4-phenylazetidin-2-ol

C12H17NO3 — CID 102066317

IUPAC(2R,3S,4R)-3,4-bis(hydroxymethyl)-1-methyl-4-phenylazetidin-2-ol
SMILESCN1[C@H](O)[C@H](CO)[C@]1(CO)c1ccccc1
InChIInChI=1S/C12H17NO3/c1-13-11(16)10(7-14)12(13,8-15)9-5-3-2-4-6-9/h2-6,10-11,14-16H,7-8H2,1H3/t10-,11+,12-/m0/s1
InChIKeyYSHLPERUFOXVIE-TUAOUCFPSA-N
MW223.27 g/mol
LogP-0.25
Rot. Bonds3

About (2R,3S,4R)-3,4-bis(hydroxymethyl)-1-methyl-4-phenylazetidin-2-ol

(2R,3S,4R)-3,4-bis(hydroxymethyl)-1-methyl-4-phenylazetidin-2-ol (PubChem CID 102066317) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is (2R,3S,4R)-3,4-bis(hydroxymethyl)-1-methyl-4-phenylazetidin-2-ol.

Molecular Properties

Compound Name(2R,3S,4R)-3,4-bis(hydroxymethyl)-1-methyl-4-phenylazetidin-2-ol
PubChem CID102066317
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name(2R,3S,4R)-3,4-bis(hydroxymethyl)-1-methyl-4-phenylazetidin-2-ol
SMILESCN1[C@H](O)[C@H](CO)[C@]1(CO)c1ccccc1
InChIInChI=1S/C12H17NO3/c1-13-11(16)10(7-14)12(13,8-15)9-5-3-2-4-6-9/h2-6,10-11,14-16H,7-8H2,1H3/t10-,11+,12-/m0/s1
InChIKeyYSHLPERUFOXVIE-TUAOUCFPSA-N
XLogP-0.25
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-3,4-bis(hydroxymethyl)-1-methyl-4-phenylazetidin-2-ol?
The IUPAC name of (2R,3S,4R)-3,4-bis(hydroxymethyl)-1-methyl-4-phenylazetidin-2-ol (CID 102066317) is (2R,3S,4R)-3,4-bis(hydroxymethyl)-1-methyl-4-phenylazetidin-2-ol.
What is the SMILES notation for (2R,3S,4R)-3,4-bis(hydroxymethyl)-1-methyl-4-phenylazetidin-2-ol?
The canonical SMILES for (2R,3S,4R)-3,4-bis(hydroxymethyl)-1-methyl-4-phenylazetidin-2-ol is CN1[C@H](O)[C@H](CO)[C@]1(CO)c1ccccc1.
What is the InChIKey of (2R,3S,4R)-3,4-bis(hydroxymethyl)-1-methyl-4-phenylazetidin-2-ol?
The InChIKey is YSHLPERUFOXVIE-TUAOUCFPSA-N. The full InChI is InChI=1S/C12H17NO3/c1-13-11(16)10(7-14)12(13,8-15)9-5-3-2-4-6-9/h2-6,10-11,14-16H,7-8H2,1H3/t10-,11+,12-/m0/s1.
What are the key properties of (2R,3S,4R)-3,4-bis(hydroxymethyl)-1-methyl-4-phenylazetidin-2-ol?
(2R,3S,4R)-3,4-bis(hydroxymethyl)-1-methyl-4-phenylazetidin-2-ol has a molecular weight of 223.27 g/mol, XLogP of -0.25, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-3,4-bis(hydroxymethyl)-1-methyl-4-phenylazetidin-2-ol is sourced from PubChem (CID 102066317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).