pyrrolidin-2-ylmethyl 2-(3-phenoxyphenyl)propanoate;dihydrochloride

C20H25Cl2NO3 — CID 176653789

IUPACpyrrolidin-2-ylmethyl 2-(3-phenoxyphenyl)propanoate;dihydrochloride
SMILESCC(C(=O)OCC1CCCN1)c1cccc(Oc2ccccc2)c1.Cl.Cl
InChIInChI=1S/C20H23NO3.2ClH/c1-15(20(22)23-14-17-8-6-12-21-17)16-7-5-11-19(13-16)24-18-9-3-2-4-10-18;;/h2-5,7,9-11,13,15,17,21H,6,8,12,14H2,1H3;2*1H
InChIKeyQFYRWCFEBROLCY-UHFFFAOYSA-N
MW398.33 g/mol
LogP4.72
Rot. Bonds6

About pyrrolidin-2-ylmethyl 2-(3-phenoxyphenyl)propanoate;dihydrochloride

pyrrolidin-2-ylmethyl 2-(3-phenoxyphenyl)propanoate;dihydrochloride (PubChem CID 176653789) has the molecular formula C20H25Cl2NO3 and a molecular weight of 398.33 g/mol. Its IUPAC name is pyrrolidin-2-ylmethyl 2-(3-phenoxyphenyl)propanoate;dihydrochloride.

Molecular Properties

Compound Namepyrrolidin-2-ylmethyl 2-(3-phenoxyphenyl)propanoate;dihydrochloride
PubChem CID176653789
Molecular FormulaC20H25Cl2NO3
Molecular Weight398.33 g/mol
Exact Mass397.12
IUPAC Namepyrrolidin-2-ylmethyl 2-(3-phenoxyphenyl)propanoate;dihydrochloride
SMILESCC(C(=O)OCC1CCCN1)c1cccc(Oc2ccccc2)c1.Cl.Cl
InChIInChI=1S/C20H23NO3.2ClH/c1-15(20(22)23-14-17-8-6-12-21-17)16-7-5-11-19(13-16)24-18-9-3-2-4-10-18;;/h2-5,7,9-11,13,15,17,21H,6,8,12,14H2,1H3;2*1H
InChIKeyQFYRWCFEBROLCY-UHFFFAOYSA-N
XLogP4.72
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dimethylamino 2-(3-phenoxyphenyl)propanoate
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2-[[3-(1-fluoroethyl)phenoxy]methyl]piperidine
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N-ethoxy-2-(3-phenoxyphenyl)propanamide
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calcium;tris(2-(3-phenoxyphenyl)propanoate);dihydrate
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Frequently Asked Questions

What is the IUPAC name of pyrrolidin-2-ylmethyl 2-(3-phenoxyphenyl)propanoate;dihydrochloride?
The IUPAC name of pyrrolidin-2-ylmethyl 2-(3-phenoxyphenyl)propanoate;dihydrochloride (CID 176653789) is pyrrolidin-2-ylmethyl 2-(3-phenoxyphenyl)propanoate;dihydrochloride.
What is the SMILES notation for pyrrolidin-2-ylmethyl 2-(3-phenoxyphenyl)propanoate;dihydrochloride?
The canonical SMILES for pyrrolidin-2-ylmethyl 2-(3-phenoxyphenyl)propanoate;dihydrochloride is CC(C(=O)OCC1CCCN1)c1cccc(Oc2ccccc2)c1.Cl.Cl.
What is the InChIKey of pyrrolidin-2-ylmethyl 2-(3-phenoxyphenyl)propanoate;dihydrochloride?
The InChIKey is QFYRWCFEBROLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3.2ClH/c1-15(20(22)23-14-17-8-6-12-21-17)16-7-5-11-19(13-16)24-18-9-3-2-4-10-18;;/h2-5,7,9-11,13,15,17,21H,6,8,12,14H2,1H3;2*1H.
What are the key properties of pyrrolidin-2-ylmethyl 2-(3-phenoxyphenyl)propanoate;dihydrochloride?
pyrrolidin-2-ylmethyl 2-(3-phenoxyphenyl)propanoate;dihydrochloride has a molecular weight of 398.33 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-2-ylmethyl 2-(3-phenoxyphenyl)propanoate;dihydrochloride is sourced from PubChem (CID 176653789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).