methyl 4-(4-acetylphenoxy)pyrrolidine-2-carboxylate;hydrochloride

C14H18ClNO4 — CID 53410433

IUPACmethyl 4-(4-acetylphenoxy)pyrrolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)C1CC(Oc2ccc(C(C)=O)cc2)CN1.Cl
InChIInChI=1S/C14H17NO4.ClH/c1-9(16)10-3-5-11(6-4-10)19-12-7-13(15-8-12)14(17)18-2;/h3-6,12-13,15H,7-8H2,1-2H3;1H
InChIKeyFEAIEBOFKWWORY-UHFFFAOYSA-N
MW299.75 g/mol
LogP1.59
Rot. Bonds4

About methyl 4-(4-acetylphenoxy)pyrrolidine-2-carboxylate;hydrochloride

methyl 4-(4-acetylphenoxy)pyrrolidine-2-carboxylate;hydrochloride (PubChem CID 53410433) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is methyl 4-(4-acetylphenoxy)pyrrolidine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-(4-acetylphenoxy)pyrrolidine-2-carboxylate;hydrochloride
PubChem CID53410433
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Namemethyl 4-(4-acetylphenoxy)pyrrolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)C1CC(Oc2ccc(C(C)=O)cc2)CN1.Cl
InChIInChI=1S/C14H17NO4.ClH/c1-9(16)10-3-5-11(6-4-10)19-12-7-13(15-8-12)14(17)18-2;/h3-6,12-13,15H,7-8H2,1-2H3;1H
InChIKeyFEAIEBOFKWWORY-UHFFFAOYSA-N
XLogP1.59
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(4-methylphenoxy)pyrrolidine-2-carboxylate
CID 53410485
methyl (2S,4R)-4-(4-bromophenoxy)pyrrolidine-2-carboxylate
CID 98006403
methyl (2S,4R)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride
CID 126969437
methyl (2S,4S)-4-pyridin-3-yloxypyrrolidine-2-carboxylate;dihydrochloride
CID 46735771
methyl 4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride
CID 53410561
methyl (2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylate
CID 26192738
methyl 4-(3-tert-butylphenoxy)pyrrolidine-2-carboxylate
CID 53410558
methyl (2R,4R)-4-(3-tert-butylphenoxy)pyrrolidine-2-carboxylate
CID 98006385
(2S,4S)-4-(4-carboxyphenoxy)pyrrolidine-2-carboxylic acid
CID 58003784
methyl (2S,4R)-4-pyridin-2-yloxypyrrolidine-2-carboxylate
CID 24902885
methyl 4-[(2-bromo-4-pyridinyl)oxy]pyrrolidine-2-carboxylate
CID 23595486
methyl (2S,4S)-4-(3-propan-2-ylphenoxy)pyrrolidine-2-carboxylate
CID 26192753

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-acetylphenoxy)pyrrolidine-2-carboxylate;hydrochloride?
The IUPAC name of methyl 4-(4-acetylphenoxy)pyrrolidine-2-carboxylate;hydrochloride (CID 53410433) is methyl 4-(4-acetylphenoxy)pyrrolidine-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl 4-(4-acetylphenoxy)pyrrolidine-2-carboxylate;hydrochloride?
The canonical SMILES for methyl 4-(4-acetylphenoxy)pyrrolidine-2-carboxylate;hydrochloride is COC(=O)C1CC(Oc2ccc(C(C)=O)cc2)CN1.Cl.
What is the InChIKey of methyl 4-(4-acetylphenoxy)pyrrolidine-2-carboxylate;hydrochloride?
The InChIKey is FEAIEBOFKWWORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4.ClH/c1-9(16)10-3-5-11(6-4-10)19-12-7-13(15-8-12)14(17)18-2;/h3-6,12-13,15H,7-8H2,1-2H3;1H.
What are the key properties of methyl 4-(4-acetylphenoxy)pyrrolidine-2-carboxylate;hydrochloride?
methyl 4-(4-acetylphenoxy)pyrrolidine-2-carboxylate;hydrochloride has a molecular weight of 299.75 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-acetylphenoxy)pyrrolidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 53410433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).