methyl 4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride

C20H32ClNO3 — CID 53410561

IUPACmethyl 4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)C1CC(Oc2ccc(C(C)(C)CC(C)(C)C)cc2)CN1.Cl
InChIInChI=1S/C20H31NO3.ClH/c1-19(2,3)13-20(4,5)14-7-9-15(10-8-14)24-16-11-17(21-12-16)18(22)23-6;/h7-10,16-17,21H,11-13H2,1-6H3;1H
InChIKeyQRZXGLMYJCDYDR-UHFFFAOYSA-N
MW369.93 g/mol
LogP4.10
Rot. Bonds5

About methyl 4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride

methyl 4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride (PubChem CID 53410561) has the molecular formula C20H32ClNO3 and a molecular weight of 369.93 g/mol. Its IUPAC name is methyl 4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride
PubChem CID53410561
Molecular FormulaC20H32ClNO3
Molecular Weight369.93 g/mol
Exact Mass369.21
IUPAC Namemethyl 4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)C1CC(Oc2ccc(C(C)(C)CC(C)(C)C)cc2)CN1.Cl
InChIInChI=1S/C20H31NO3.ClH/c1-19(2,3)13-20(4,5)14-7-9-15(10-8-14)24-16-11-17(21-12-16)18(22)23-6;/h7-10,16-17,21H,11-13H2,1-6H3;1H
InChIKeyQRZXGLMYJCDYDR-UHFFFAOYSA-N
XLogP4.10
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.93
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride?
The IUPAC name of methyl 4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride (CID 53410561) is methyl 4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl 4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride?
The canonical SMILES for methyl 4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride is COC(=O)C1CC(Oc2ccc(C(C)(C)CC(C)(C)C)cc2)CN1.Cl.
What is the InChIKey of methyl 4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride?
The InChIKey is QRZXGLMYJCDYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3.ClH/c1-19(2,3)13-20(4,5)14-7-9-15(10-8-14)24-16-11-17(21-12-16)18(22)23-6;/h7-10,16-17,21H,11-13H2,1-6H3;1H.
What are the key properties of methyl 4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride?
methyl 4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride has a molecular weight of 369.93 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 53410561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).