(2S,4R)-1-(2-chloroethyl)-4-methoxy-2-(methoxymethyl)pyrrolidine

C9H18ClNO2 — CID 69416530

IUPAC(2S,4R)-1-(2-chloroethyl)-4-methoxy-2-(methoxymethyl)pyrrolidine
SMILESCOC[C@@H]1C[C@@H](OC)CN1CCCl
InChIInChI=1S/C9H18ClNO2/c1-12-7-8-5-9(13-2)6-11(8)4-3-10/h8-9H,3-7H2,1-2H3/t8-,9+/m0/s1
InChIKeyVOJSZIQMHFWDHD-DTWKUNHWSA-N
MW207.70 g/mol
LogP0.96
Rot. Bonds5

About (2S,4R)-1-(2-chloroethyl)-4-methoxy-2-(methoxymethyl)pyrrolidine

(2S,4R)-1-(2-chloroethyl)-4-methoxy-2-(methoxymethyl)pyrrolidine (PubChem CID 69416530) has the molecular formula C9H18ClNO2 and a molecular weight of 207.70 g/mol. Its IUPAC name is (2S,4R)-1-(2-chloroethyl)-4-methoxy-2-(methoxymethyl)pyrrolidine.

Molecular Properties

Compound Name(2S,4R)-1-(2-chloroethyl)-4-methoxy-2-(methoxymethyl)pyrrolidine
PubChem CID69416530
Molecular FormulaC9H18ClNO2
Molecular Weight207.70 g/mol
Exact Mass207.10
IUPAC Name(2S,4R)-1-(2-chloroethyl)-4-methoxy-2-(methoxymethyl)pyrrolidine
SMILESCOC[C@@H]1C[C@@H](OC)CN1CCCl
InChIInChI=1S/C9H18ClNO2/c1-12-7-8-5-9(13-2)6-11(8)4-3-10/h8-9H,3-7H2,1-2H3/t8-,9+/m0/s1
InChIKeyVOJSZIQMHFWDHD-DTWKUNHWSA-N
XLogP0.96
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.70
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2S,4R)-1-(2-chloroethyl)-4-methoxy-2-(methoxymethyl)pyrrolidine?
The IUPAC name of (2S,4R)-1-(2-chloroethyl)-4-methoxy-2-(methoxymethyl)pyrrolidine (CID 69416530) is (2S,4R)-1-(2-chloroethyl)-4-methoxy-2-(methoxymethyl)pyrrolidine.
What is the SMILES notation for (2S,4R)-1-(2-chloroethyl)-4-methoxy-2-(methoxymethyl)pyrrolidine?
The canonical SMILES for (2S,4R)-1-(2-chloroethyl)-4-methoxy-2-(methoxymethyl)pyrrolidine is COC[C@@H]1C[C@@H](OC)CN1CCCl.
What is the InChIKey of (2S,4R)-1-(2-chloroethyl)-4-methoxy-2-(methoxymethyl)pyrrolidine?
The InChIKey is VOJSZIQMHFWDHD-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H18ClNO2/c1-12-7-8-5-9(13-2)6-11(8)4-3-10/h8-9H,3-7H2,1-2H3/t8-,9+/m0/s1.
What are the key properties of (2S,4R)-1-(2-chloroethyl)-4-methoxy-2-(methoxymethyl)pyrrolidine?
(2S,4R)-1-(2-chloroethyl)-4-methoxy-2-(methoxymethyl)pyrrolidine has a molecular weight of 207.70 g/mol, XLogP of 0.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(2-chloroethyl)-4-methoxy-2-(methoxymethyl)pyrrolidine is sourced from PubChem (CID 69416530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).