(3S,5S)-4-(2-chloroethyl)-3,5-dimethylmorpholine

C8H16ClNO — CID 57270905

IUPAC(3S,5S)-4-(2-chloroethyl)-3,5-dimethylmorpholine
SMILESC[C@H]1COC[C@H](C)N1CCCl
InChIInChI=1S/C8H16ClNO/c1-7-5-11-6-8(2)10(7)4-3-9/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1
InChIKeyLHYIJXWIQOIERK-YUMQZZPRSA-N
MW177.67 g/mol
LogP1.33
Rot. Bonds2

About (3S,5S)-4-(2-chloroethyl)-3,5-dimethylmorpholine

(3S,5S)-4-(2-chloroethyl)-3,5-dimethylmorpholine (PubChem CID 57270905) has the molecular formula C8H16ClNO and a molecular weight of 177.67 g/mol. Its IUPAC name is (3S,5S)-4-(2-chloroethyl)-3,5-dimethylmorpholine.

Molecular Properties

Compound Name(3S,5S)-4-(2-chloroethyl)-3,5-dimethylmorpholine
PubChem CID57270905
Molecular FormulaC8H16ClNO
Molecular Weight177.67 g/mol
Exact Mass177.09
IUPAC Name(3S,5S)-4-(2-chloroethyl)-3,5-dimethylmorpholine
SMILESC[C@H]1COC[C@H](C)N1CCCl
InChIInChI=1S/C8H16ClNO/c1-7-5-11-6-8(2)10(7)4-3-9/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1
InChIKeyLHYIJXWIQOIERK-YUMQZZPRSA-N
XLogP1.33
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.67
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-4-(2-chloroethyl)-3,5-dimethylmorpholine?
The IUPAC name of (3S,5S)-4-(2-chloroethyl)-3,5-dimethylmorpholine (CID 57270905) is (3S,5S)-4-(2-chloroethyl)-3,5-dimethylmorpholine.
What is the SMILES notation for (3S,5S)-4-(2-chloroethyl)-3,5-dimethylmorpholine?
The canonical SMILES for (3S,5S)-4-(2-chloroethyl)-3,5-dimethylmorpholine is C[C@H]1COC[C@H](C)N1CCCl.
What is the InChIKey of (3S,5S)-4-(2-chloroethyl)-3,5-dimethylmorpholine?
The InChIKey is LHYIJXWIQOIERK-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H16ClNO/c1-7-5-11-6-8(2)10(7)4-3-9/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1.
What are the key properties of (3S,5S)-4-(2-chloroethyl)-3,5-dimethylmorpholine?
(3S,5S)-4-(2-chloroethyl)-3,5-dimethylmorpholine has a molecular weight of 177.67 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-4-(2-chloroethyl)-3,5-dimethylmorpholine is sourced from PubChem (CID 57270905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).