(2S,4S)-4-(cyclohexylmethoxy)-2-(methoxymethyl)pyrrolidine

C13H25NO2 — CID 20648535

IUPAC(2S,4S)-4-(cyclohexylmethoxy)-2-(methoxymethyl)pyrrolidine
SMILESCOC[C@@H]1C[C@H](OCC2CCCCC2)CN1
InChIInChI=1S/C13H25NO2/c1-15-10-12-7-13(8-14-12)16-9-11-5-3-2-4-6-11/h11-14H,2-10H2,1H3/t12-,13-/m0/s1
InChIKeyQTPZBACZAONAMA-STQMWFEESA-N
MW227.35 g/mol
LogP1.96
Rot. Bonds5

About (2S,4S)-4-(cyclohexylmethoxy)-2-(methoxymethyl)pyrrolidine

(2S,4S)-4-(cyclohexylmethoxy)-2-(methoxymethyl)pyrrolidine (PubChem CID 20648535) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is (2S,4S)-4-(cyclohexylmethoxy)-2-(methoxymethyl)pyrrolidine.

Molecular Properties

Compound Name(2S,4S)-4-(cyclohexylmethoxy)-2-(methoxymethyl)pyrrolidine
PubChem CID20648535
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name(2S,4S)-4-(cyclohexylmethoxy)-2-(methoxymethyl)pyrrolidine
SMILESCOC[C@@H]1C[C@H](OCC2CCCCC2)CN1
InChIInChI=1S/C13H25NO2/c1-15-10-12-7-13(8-14-12)16-9-11-5-3-2-4-6-11/h11-14H,2-10H2,1H3/t12-,13-/m0/s1
InChIKeyQTPZBACZAONAMA-STQMWFEESA-N
XLogP1.96
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(cyclohexylmethoxy)-2-(methoxymethyl)pyrrolidine?
The IUPAC name of (2S,4S)-4-(cyclohexylmethoxy)-2-(methoxymethyl)pyrrolidine (CID 20648535) is (2S,4S)-4-(cyclohexylmethoxy)-2-(methoxymethyl)pyrrolidine.
What is the SMILES notation for (2S,4S)-4-(cyclohexylmethoxy)-2-(methoxymethyl)pyrrolidine?
The canonical SMILES for (2S,4S)-4-(cyclohexylmethoxy)-2-(methoxymethyl)pyrrolidine is COC[C@@H]1C[C@H](OCC2CCCCC2)CN1.
What is the InChIKey of (2S,4S)-4-(cyclohexylmethoxy)-2-(methoxymethyl)pyrrolidine?
The InChIKey is QTPZBACZAONAMA-STQMWFEESA-N. The full InChI is InChI=1S/C13H25NO2/c1-15-10-12-7-13(8-14-12)16-9-11-5-3-2-4-6-11/h11-14H,2-10H2,1H3/t12-,13-/m0/s1.
What are the key properties of (2S,4S)-4-(cyclohexylmethoxy)-2-(methoxymethyl)pyrrolidine?
(2S,4S)-4-(cyclohexylmethoxy)-2-(methoxymethyl)pyrrolidine has a molecular weight of 227.35 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(cyclohexylmethoxy)-2-(methoxymethyl)pyrrolidine is sourced from PubChem (CID 20648535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).