ethyl 2-[4-[(4,4-difluoropyrrolidin-2-yl)methyl]piperazin-1-yl]acetate

C13H23F2N3O2 — CID 23511818

IUPACethyl 2-[4-[(4,4-difluoropyrrolidin-2-yl)methyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(CC2CC(F)(F)CN2)CC1
InChIInChI=1S/C13H23F2N3O2/c1-2-20-12(19)9-18-5-3-17(4-6-18)8-11-7-13(14,15)10-16-11/h11,16H,2-10H2,1H3
InChIKeyOTWZXSDOOWXTBH-UHFFFAOYSA-N
MW291.34 g/mol
LogP0.16
Rot. Bonds5

About ethyl 2-[4-[(4,4-difluoropyrrolidin-2-yl)methyl]piperazin-1-yl]acetate

ethyl 2-[4-[(4,4-difluoropyrrolidin-2-yl)methyl]piperazin-1-yl]acetate (PubChem CID 23511818) has the molecular formula C13H23F2N3O2 and a molecular weight of 291.34 g/mol. Its IUPAC name is ethyl 2-[4-[(4,4-difluoropyrrolidin-2-yl)methyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(4,4-difluoropyrrolidin-2-yl)methyl]piperazin-1-yl]acetate
PubChem CID23511818
Molecular FormulaC13H23F2N3O2
Molecular Weight291.34 g/mol
Exact Mass291.18
IUPAC Nameethyl 2-[4-[(4,4-difluoropyrrolidin-2-yl)methyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(CC2CC(F)(F)CN2)CC1
InChIInChI=1S/C13H23F2N3O2/c1-2-20-12(19)9-18-5-3-17(4-6-18)8-11-7-13(14,15)10-16-11/h11,16H,2-10H2,1H3
InChIKeyOTWZXSDOOWXTBH-UHFFFAOYSA-N
XLogP0.16
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

sodium;ethyl 2-[4,7,10-tris(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;iodide
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CID 71244403
ethyl 2-(azocan-1-yl)acetate
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ethane;ethyl 2-(4-methoxypiperidin-1-yl)acetate
CID 176667443
ethyl 2-[4-[[1-(2-cyclohexylacetyl)piperidin-4-yl]methyl]piperazin-1-yl]acetate
CID 176578183
ethyl 2-[4-(oxolan-3-ylmethyl)piperazin-1-yl]acetate
CID 78881557
ethyl 2-(3-methylpiperazin-1-yl)acetate
CID 65450169
ethyl 2-[4-[(S)-fluoro-[(2S)-pyrrolidin-2-yl]methyl]piperazin-1-yl]acetate
CID 141036423
ethyl 2-(4-butylpiperazin-1-yl)acetate;dihydrochloride
CID 134088083
ethyl 2-[4,8-bis(2-ethoxy-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate
CID 59227643
ethyl 2-[4-(2-cyclohexylacetyl)piperazin-1-yl]acetate
CID 134032765
ethyl 2-(4-propylpiperidin-1-yl)acetate
CID 54019773

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(4,4-difluoropyrrolidin-2-yl)methyl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[(4,4-difluoropyrrolidin-2-yl)methyl]piperazin-1-yl]acetate (CID 23511818) is ethyl 2-[4-[(4,4-difluoropyrrolidin-2-yl)methyl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[(4,4-difluoropyrrolidin-2-yl)methyl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[(4,4-difluoropyrrolidin-2-yl)methyl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(CC2CC(F)(F)CN2)CC1.
What is the InChIKey of ethyl 2-[4-[(4,4-difluoropyrrolidin-2-yl)methyl]piperazin-1-yl]acetate?
The InChIKey is OTWZXSDOOWXTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2N3O2/c1-2-20-12(19)9-18-5-3-17(4-6-18)8-11-7-13(14,15)10-16-11/h11,16H,2-10H2,1H3.
What are the key properties of ethyl 2-[4-[(4,4-difluoropyrrolidin-2-yl)methyl]piperazin-1-yl]acetate?
ethyl 2-[4-[(4,4-difluoropyrrolidin-2-yl)methyl]piperazin-1-yl]acetate has a molecular weight of 291.34 g/mol, XLogP of 0.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(4,4-difluoropyrrolidin-2-yl)methyl]piperazin-1-yl]acetate is sourced from PubChem (CID 23511818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).