(2S,4S)-4-methoxy-2-[(4-methylcyclohexyl)oxymethyl]pyrrolidine

C13H25NO2 — CID 58875296

IUPAC(2S,4S)-4-methoxy-2-[(4-methylcyclohexyl)oxymethyl]pyrrolidine
SMILESCO[C@@H]1CN[C@H](COC2CCC(C)CC2)C1
InChIInChI=1S/C13H25NO2/c1-10-3-5-12(6-4-10)16-9-11-7-13(15-2)8-14-11/h10-14H,3-9H2,1-2H3/t10?,11-,12?,13-/m0/s1
InChIKeyNLKSJILIMGLRFT-MVKMKZAISA-N
MW227.35 g/mol
LogP1.96
Rot. Bonds4

About (2S,4S)-4-methoxy-2-[(4-methylcyclohexyl)oxymethyl]pyrrolidine

(2S,4S)-4-methoxy-2-[(4-methylcyclohexyl)oxymethyl]pyrrolidine (PubChem CID 58875296) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is (2S,4S)-4-methoxy-2-[(4-methylcyclohexyl)oxymethyl]pyrrolidine.

Molecular Properties

Compound Name(2S,4S)-4-methoxy-2-[(4-methylcyclohexyl)oxymethyl]pyrrolidine
PubChem CID58875296
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name(2S,4S)-4-methoxy-2-[(4-methylcyclohexyl)oxymethyl]pyrrolidine
SMILESCO[C@@H]1CN[C@H](COC2CCC(C)CC2)C1
InChIInChI=1S/C13H25NO2/c1-10-3-5-12(6-4-10)16-9-11-7-13(15-2)8-14-11/h10-14H,3-9H2,1-2H3/t10?,11-,12?,13-/m0/s1
InChIKeyNLKSJILIMGLRFT-MVKMKZAISA-N
XLogP1.96
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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-methoxy-2-[(4-methylcyclohexyl)oxymethyl]pyrrolidine?
The IUPAC name of (2S,4S)-4-methoxy-2-[(4-methylcyclohexyl)oxymethyl]pyrrolidine (CID 58875296) is (2S,4S)-4-methoxy-2-[(4-methylcyclohexyl)oxymethyl]pyrrolidine.
What is the SMILES notation for (2S,4S)-4-methoxy-2-[(4-methylcyclohexyl)oxymethyl]pyrrolidine?
The canonical SMILES for (2S,4S)-4-methoxy-2-[(4-methylcyclohexyl)oxymethyl]pyrrolidine is CO[C@@H]1CN[C@H](COC2CCC(C)CC2)C1.
What is the InChIKey of (2S,4S)-4-methoxy-2-[(4-methylcyclohexyl)oxymethyl]pyrrolidine?
The InChIKey is NLKSJILIMGLRFT-MVKMKZAISA-N. The full InChI is InChI=1S/C13H25NO2/c1-10-3-5-12(6-4-10)16-9-11-7-13(15-2)8-14-11/h10-14H,3-9H2,1-2H3/t10?,11-,12?,13-/m0/s1.
What are the key properties of (2S,4S)-4-methoxy-2-[(4-methylcyclohexyl)oxymethyl]pyrrolidine?
(2S,4S)-4-methoxy-2-[(4-methylcyclohexyl)oxymethyl]pyrrolidine has a molecular weight of 227.35 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-methoxy-2-[(4-methylcyclohexyl)oxymethyl]pyrrolidine is sourced from PubChem (CID 58875296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).