methyl 3-[2-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carboxylate

C15H21NO4 — CID 79648403

IUPACmethyl 3-[2-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carboxylate
SMILESCNC1(C(=O)OC)CCC(Oc2ccccc2CO)C1
InChIInChI=1S/C15H21NO4/c1-16-15(14(18)19-2)8-7-12(9-15)20-13-6-4-3-5-11(13)10-17/h3-6,12,16-17H,7-10H2,1-2H3
InChIKeyDXYONJDLWWGZLO-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.24
Rot. Bonds5

About methyl 3-[2-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carboxylate

methyl 3-[2-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carboxylate (PubChem CID 79648403) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 3-[2-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carboxylate
PubChem CID79648403
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namemethyl 3-[2-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carboxylate
SMILESCNC1(C(=O)OC)CCC(Oc2ccccc2CO)C1
InChIInChI=1S/C15H21NO4/c1-16-15(14(18)19-2)8-7-12(9-15)20-13-6-4-3-5-11(13)10-17/h3-6,12,16-17H,7-10H2,1-2H3
InChIKeyDXYONJDLWWGZLO-UHFFFAOYSA-N
XLogP1.24
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carboxylate?
The IUPAC name of methyl 3-[2-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carboxylate (CID 79648403) is methyl 3-[2-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 3-[2-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carboxylate?
The canonical SMILES for methyl 3-[2-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carboxylate is CNC1(C(=O)OC)CCC(Oc2ccccc2CO)C1.
What is the InChIKey of methyl 3-[2-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carboxylate?
The InChIKey is DXYONJDLWWGZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-16-15(14(18)19-2)8-7-12(9-15)20-13-6-4-3-5-11(13)10-17/h3-6,12,16-17H,7-10H2,1-2H3.
What are the key properties of methyl 3-[2-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carboxylate?
methyl 3-[2-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carboxylate has a molecular weight of 279.34 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carboxylate is sourced from PubChem (CID 79648403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).