ethyl 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)phenyl]-2-hydroxyacetate

C15H20ClNO3 — CID 117479380

IUPACethyl 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)phenyl]-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1ccc(C2CCN(C)C2)c(Cl)c1
InChIInChI=1S/C15H20ClNO3/c1-3-20-15(19)14(18)10-4-5-12(13(16)8-10)11-6-7-17(2)9-11/h4-5,8,11,14,18H,3,6-7,9H2,1-2H3
InChIKeyZSGFTAJMFCFADC-UHFFFAOYSA-N
MW297.78 g/mol
LogP2.36
Rot. Bonds4

About ethyl 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)phenyl]-2-hydroxyacetate

ethyl 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)phenyl]-2-hydroxyacetate (PubChem CID 117479380) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is ethyl 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)phenyl]-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)phenyl]-2-hydroxyacetate
PubChem CID117479380
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Nameethyl 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)phenyl]-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1ccc(C2CCN(C)C2)c(Cl)c1
InChIInChI=1S/C15H20ClNO3/c1-3-20-15(19)14(18)10-4-5-12(13(16)8-10)11-6-7-17(2)9-11/h4-5,8,11,14,18H,3,6-7,9H2,1-2H3
InChIKeyZSGFTAJMFCFADC-UHFFFAOYSA-N
XLogP2.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]-2-hydroxyacetate
CID 117427299
2-amino-2-[3-chloro-4-(1-methylpyrrolidin-3-yl)phenyl]ethanol
CID 117390228
ethyl 2-(3-chloro-4-fluorophenyl)-2-hydroxyacetate
CID 81166639
methyl 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-hydroxyacetate
CID 117482639
ethyl 2-(4-chloro-3-fluorophenyl)-2-hydroxyacetate
CID 62215366
N-[[3-chloro-4-(1-methylpyrrolidin-3-yl)phenyl]methyl]hydroxylamine
CID 117354255
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
ethyl 2-[3-(5-cyclopropylpyrazol-1-yl)phenyl]-2-hydroxyacetate
CID 117461833
ethyl 2-hydroxy-2-[2-(1-methylazepan-4-yl)phenyl]acetate
CID 117470740
2-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]propanoic acid
CID 117387283
ethyl 2-(3,5-dichloro-4-fluorophenyl)-2-hydroxyacetate
CID 117420956
3-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]-3-cyclopropylpropanoic acid
CID 117474023

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)phenyl]-2-hydroxyacetate?
The IUPAC name of ethyl 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)phenyl]-2-hydroxyacetate (CID 117479380) is ethyl 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)phenyl]-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)phenyl]-2-hydroxyacetate?
The canonical SMILES for ethyl 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)phenyl]-2-hydroxyacetate is CCOC(=O)C(O)c1ccc(C2CCN(C)C2)c(Cl)c1.
What is the InChIKey of ethyl 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)phenyl]-2-hydroxyacetate?
The InChIKey is ZSGFTAJMFCFADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-3-20-15(19)14(18)10-4-5-12(13(16)8-10)11-6-7-17(2)9-11/h4-5,8,11,14,18H,3,6-7,9H2,1-2H3.
What are the key properties of ethyl 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)phenyl]-2-hydroxyacetate?
ethyl 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)phenyl]-2-hydroxyacetate has a molecular weight of 297.78 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)phenyl]-2-hydroxyacetate is sourced from PubChem (CID 117479380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).