methyl 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-hydroxyacetate

C14H18ClNO4 — CID 117482639

IUPACmethyl 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-hydroxyacetate
SMILESCOC(=O)C(O)c1ccc(OC2CCN(C)C2)c(Cl)c1
InChIInChI=1S/C14H18ClNO4/c1-16-6-5-10(8-16)20-12-4-3-9(7-11(12)15)13(17)14(18)19-2/h3-4,7,10,13,17H,5-6,8H2,1-2H3
InChIKeyQVLXTMWGHGARGZ-UHFFFAOYSA-N
MW299.75 g/mol
LogP1.63
Rot. Bonds4

About methyl 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-hydroxyacetate

methyl 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-hydroxyacetate (PubChem CID 117482639) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is methyl 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-hydroxyacetate
PubChem CID117482639
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Namemethyl 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-hydroxyacetate
SMILESCOC(=O)C(O)c1ccc(OC2CCN(C)C2)c(Cl)c1
InChIInChI=1S/C14H18ClNO4/c1-16-6-5-10(8-16)20-12-4-3-9(7-11(12)15)13(17)14(18)19-2/h3-4,7,10,13,17H,5-6,8H2,1-2H3
InChIKeyQVLXTMWGHGARGZ-UHFFFAOYSA-N
XLogP1.63
TPSA59.00 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 ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]-2-hydroxyacetate
CID 117460126
2-amino-2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]acetic acid
CID 117458481
methyl 2-hydroxy-2-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]acetate
CID 117494142
2-amino-2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]ethanol
CID 117430111
3-chloro-4-(1-methylpyrrolidin-3-yl)oxybenzoic acid
CID 115005380
methyl 2-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]-2-hydroxyacetate
CID 117427299
2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-oxoacetic acid
CID 117456013
1-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]ethanamine
CID 62910695
2-amino-2-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]acetic acid
CID 117429830
methyl 2-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-hydroxyacetate
CID 117481301
2-amino-2-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]acetic acid
CID 117450060
N-[4-[[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]carbamothioylamino]phenyl]acetamide
CID 15954898

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-hydroxyacetate?
The IUPAC name of methyl 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-hydroxyacetate (CID 117482639) is methyl 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-hydroxyacetate.
What is the SMILES notation for methyl 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-hydroxyacetate?
The canonical SMILES for methyl 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-hydroxyacetate is COC(=O)C(O)c1ccc(OC2CCN(C)C2)c(Cl)c1.
What is the InChIKey of methyl 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-hydroxyacetate?
The InChIKey is QVLXTMWGHGARGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-16-6-5-10(8-16)20-12-4-3-9(7-11(12)15)13(17)14(18)19-2/h3-4,7,10,13,17H,5-6,8H2,1-2H3.
What are the key properties of methyl 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-hydroxyacetate?
methyl 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-hydroxyacetate has a molecular weight of 299.75 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-hydroxyacetate is sourced from PubChem (CID 117482639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).