ethyl 4-(3,3-difluoropyrrolidin-1-yl)butanoate

C10H17F2NO2 — CID 167771585

IUPACethyl 4-(3,3-difluoropyrrolidin-1-yl)butanoate
SMILESCCOC(=O)CCCN1CCC(F)(F)C1
InChIInChI=1S/C10H17F2NO2/c1-2-15-9(14)4-3-6-13-7-5-10(11,12)8-13/h2-8H2,1H3
InChIKeySHHMTVXXABDVAW-UHFFFAOYSA-N
MW221.25 g/mol
LogP1.67
Rot. Bonds5

About ethyl 4-(3,3-difluoropyrrolidin-1-yl)butanoate

ethyl 4-(3,3-difluoropyrrolidin-1-yl)butanoate (PubChem CID 167771585) has the molecular formula C10H17F2NO2 and a molecular weight of 221.25 g/mol. Its IUPAC name is ethyl 4-(3,3-difluoropyrrolidin-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(3,3-difluoropyrrolidin-1-yl)butanoate
PubChem CID167771585
Molecular FormulaC10H17F2NO2
Molecular Weight221.25 g/mol
Exact Mass221.12
IUPAC Nameethyl 4-(3,3-difluoropyrrolidin-1-yl)butanoate
SMILESCCOC(=O)CCCN1CCC(F)(F)C1
InChIInChI=1S/C10H17F2NO2/c1-2-15-9(14)4-3-6-13-7-5-10(11,12)8-13/h2-8H2,1H3
InChIKeySHHMTVXXABDVAW-UHFFFAOYSA-N
XLogP1.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-piperidin-1-ylbutanoate
CID 14044356
3,3-difluoro-1-heptylpyrrolidine
CID 174988522
ethyl 5-(azetidin-1-yl)pentanoate
CID 166535323
ethyl 4-(4-hydroxypiperidin-1-yl)butanoate
CID 66524329
ethyl 4-(4-chloropiperidin-1-yl)butanoate
CID 71533979
ethyl 3-(4,4-dimethylpiperidin-1-yl)propanoate
CID 62922576
ethyl 7-piperazin-1-ylheptanoate
CID 21477471
ethyl 7-morpholin-4-ylheptanoate
CID 56691255
ethyl 7-morpholin-4-ylheptanoate;hydrochloride
CID 71385589
ethyl 4-(4-carboxyoxypiperidin-1-yl)butanoate
CID 57137789
diethyl hexanedioate
CID 160747628
3-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethylpropan-1-amine
CID 117007579

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,3-difluoropyrrolidin-1-yl)butanoate?
The IUPAC name of ethyl 4-(3,3-difluoropyrrolidin-1-yl)butanoate (CID 167771585) is ethyl 4-(3,3-difluoropyrrolidin-1-yl)butanoate.
What is the SMILES notation for ethyl 4-(3,3-difluoropyrrolidin-1-yl)butanoate?
The canonical SMILES for ethyl 4-(3,3-difluoropyrrolidin-1-yl)butanoate is CCOC(=O)CCCN1CCC(F)(F)C1.
What is the InChIKey of ethyl 4-(3,3-difluoropyrrolidin-1-yl)butanoate?
The InChIKey is SHHMTVXXABDVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2NO2/c1-2-15-9(14)4-3-6-13-7-5-10(11,12)8-13/h2-8H2,1H3.
What are the key properties of ethyl 4-(3,3-difluoropyrrolidin-1-yl)butanoate?
ethyl 4-(3,3-difluoropyrrolidin-1-yl)butanoate has a molecular weight of 221.25 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,3-difluoropyrrolidin-1-yl)butanoate is sourced from PubChem (CID 167771585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).