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

C9H19Cl2NO2 — CID 69416529

IUPAC(2S,4R)-1-(2-chloroethyl)-4-methoxy-2-(methoxymethyl)pyrrolidine;hydrochloride
SMILESCOC[C@@H]1C[C@@H](OC)CN1CCCl.Cl
InChIInChI=1S/C9H18ClNO2.ClH/c1-12-7-8-5-9(13-2)6-11(8)4-3-10;/h8-9H,3-7H2,1-2H3;1H/t8-,9+;/m0./s1
InChIKeyBUTFYVBVKJQVRO-OULXEKPRSA-N
MW244.16 g/mol
LogP1.38
Rot. Bonds5

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

(2S,4R)-1-(2-chloroethyl)-4-methoxy-2-(methoxymethyl)pyrrolidine;hydrochloride (PubChem CID 69416529) has the molecular formula C9H19Cl2NO2 and a molecular weight of 244.16 g/mol. Its IUPAC name is (2S,4R)-1-(2-chloroethyl)-4-methoxy-2-(methoxymethyl)pyrrolidine;hydrochloride.

Molecular Properties

Compound Name(2S,4R)-1-(2-chloroethyl)-4-methoxy-2-(methoxymethyl)pyrrolidine;hydrochloride
PubChem CID69416529
Molecular FormulaC9H19Cl2NO2
Molecular Weight244.16 g/mol
Exact Mass243.08
IUPAC Name(2S,4R)-1-(2-chloroethyl)-4-methoxy-2-(methoxymethyl)pyrrolidine;hydrochloride
SMILESCOC[C@@H]1C[C@@H](OC)CN1CCCl.Cl
InChIInChI=1S/C9H18ClNO2.ClH/c1-12-7-8-5-9(13-2)6-11(8)4-3-10;/h8-9H,3-7H2,1-2H3;1H/t8-,9+;/m0./s1
InChIKeyBUTFYVBVKJQVRO-OULXEKPRSA-N
XLogP1.38
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.16
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Furfurylamine, tetrahydro-N,N-bis(2-chloroethyl)-
CID 45696
4-Methoxy-2-(methoxymethyl)-1-methylpyrrolidine
CID 20653637
1-Propan-2-yl-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidine
CID 57834602
(2R)-4-methoxy-2-(methoxymethyl)-1-methylpyrrolidine
CID 57871996
1-Ethyl-4-methoxy-2-(methoxymethyl)pyrrolidine
CID 57874633
(2S,4S)-4-methoxy-2-(methoxymethyl)-1-methylpyrrolidine
CID 59168789
(2R)-1-(2-chloroethyl)-2-(methoxymethyl)pyrrolidine
CID 59293405
2-(Butoxymethyl)-4-ethoxy-1-ethylpyrrolidine
CID 59594999
(2S)-4-methoxy-2-(methoxymethyl)-1-methylpyrrolidine
CID 59954982
4-Ethoxy-2-(methoxymethyl)-1-methylpyrrolidine
CID 69169504
(2S,4R)-1-(2-chloroethyl)-4-methoxy-2-(methoxymethyl)pyrrolidine
CID 69416530
1-Butan-2-yl-4-methoxy-2-(methoxymethyl)pyrrolidine
CID 70826987

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2-chloroethyl)-4-methoxy-2-(methoxymethyl)pyrrolidine;hydrochloride?
The IUPAC name of (2S,4R)-1-(2-chloroethyl)-4-methoxy-2-(methoxymethyl)pyrrolidine;hydrochloride (CID 69416529) is (2S,4R)-1-(2-chloroethyl)-4-methoxy-2-(methoxymethyl)pyrrolidine;hydrochloride.
What is the SMILES notation for (2S,4R)-1-(2-chloroethyl)-4-methoxy-2-(methoxymethyl)pyrrolidine;hydrochloride?
The canonical SMILES for (2S,4R)-1-(2-chloroethyl)-4-methoxy-2-(methoxymethyl)pyrrolidine;hydrochloride is COC[C@@H]1C[C@@H](OC)CN1CCCl.Cl.
What is the InChIKey of (2S,4R)-1-(2-chloroethyl)-4-methoxy-2-(methoxymethyl)pyrrolidine;hydrochloride?
The InChIKey is BUTFYVBVKJQVRO-OULXEKPRSA-N. The full InChI is InChI=1S/C9H18ClNO2.ClH/c1-12-7-8-5-9(13-2)6-11(8)4-3-10;/h8-9H,3-7H2,1-2H3;1H/t8-,9+;/m0./s1.
What are the key properties of (2S,4R)-1-(2-chloroethyl)-4-methoxy-2-(methoxymethyl)pyrrolidine;hydrochloride?
(2S,4R)-1-(2-chloroethyl)-4-methoxy-2-(methoxymethyl)pyrrolidine;hydrochloride has a molecular weight of 244.16 g/mol, XLogP of 1.38, 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;hydrochloride is sourced from PubChem (CID 69416529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).