ethyl 3-[(2R,4S)-4-(3,4-difluorophenoxy)pyrrolidin-2-yl]propanoate

C15H19F2NO3 — CID 167228891

IUPACethyl 3-[(2R,4S)-4-(3,4-difluorophenoxy)pyrrolidin-2-yl]propanoate
SMILESCCOC(=O)CC[C@@H]1C[C@H](Oc2ccc(F)c(F)c2)CN1
InChIInChI=1S/C15H19F2NO3/c1-2-20-15(19)6-3-10-7-12(9-18-10)21-11-4-5-13(16)14(17)8-11/h4-5,8,10,12,18H,2-3,6-7,9H2,1H3/t10-,12+/m1/s1
InChIKeyZWYOIJAVMODZMW-PWSUYJOCSA-N
MW299.32 g/mol
LogP2.42
Rot. Bonds6

About ethyl 3-[(2R,4S)-4-(3,4-difluorophenoxy)pyrrolidin-2-yl]propanoate

ethyl 3-[(2R,4S)-4-(3,4-difluorophenoxy)pyrrolidin-2-yl]propanoate (PubChem CID 167228891) has the molecular formula C15H19F2NO3 and a molecular weight of 299.32 g/mol. Its IUPAC name is ethyl 3-[(2R,4S)-4-(3,4-difluorophenoxy)pyrrolidin-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2R,4S)-4-(3,4-difluorophenoxy)pyrrolidin-2-yl]propanoate
PubChem CID167228891
Molecular FormulaC15H19F2NO3
Molecular Weight299.32 g/mol
Exact Mass299.13
IUPAC Nameethyl 3-[(2R,4S)-4-(3,4-difluorophenoxy)pyrrolidin-2-yl]propanoate
SMILESCCOC(=O)CC[C@@H]1C[C@H](Oc2ccc(F)c(F)c2)CN1
InChIInChI=1S/C15H19F2NO3/c1-2-20-15(19)6-3-10-7-12(9-18-10)21-11-4-5-13(16)14(17)8-11/h4-5,8,10,12,18H,2-3,6-7,9H2,1H3/t10-,12+/m1/s1
InChIKeyZWYOIJAVMODZMW-PWSUYJOCSA-N
XLogP2.42
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3,4-difluorophenyl) 3-(4-butylcyclohexyl)propanoate
CID 67789718
3-(3,4-difluorophenoxy)-N-methylcyclobutan-1-amine
CID 66359079
ethyl (2R,3S,4S)-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 10713605
ethyl 3-(5-chloro-2,3-dihydro-1H-indol-3-yl)propanoate
CID 70824239
ethyl 3-[(3,4-difluorophenyl)methyl-methylamino]propanoate
CID 113221274
1-amino-3-(3,4-difluorophenoxy)cyclopentane-1-carboxamide
CID 79649166
ethyl 2-[(2S,4S)-4-methoxypyrrolidin-2-yl]acetate
CID 97300328
ethyl 3-[(3R)-5-methoxy-2,3-dihydro-1H-indol-3-yl]propanoate
CID 23652761
methyl (3S,6S)-6-(3-ethoxy-3-oxopropyl)piperidine-3-carboxylate
CID 129388862
3-(3,4-difluorophenoxy)-1-(propylamino)cyclopentane-1-carboxylic acid
CID 79648140
(3,4-difluorophenyl) 3-aminopropanoate
CID 82112405
ethyl 3-[4-[4-(4-ethylcyclohexyl)oxyphenyl]-1,2,3,6-tetrahydropyridin-6-yl]propanoate
CID 90176902

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2R,4S)-4-(3,4-difluorophenoxy)pyrrolidin-2-yl]propanoate?
The IUPAC name of ethyl 3-[(2R,4S)-4-(3,4-difluorophenoxy)pyrrolidin-2-yl]propanoate (CID 167228891) is ethyl 3-[(2R,4S)-4-(3,4-difluorophenoxy)pyrrolidin-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[(2R,4S)-4-(3,4-difluorophenoxy)pyrrolidin-2-yl]propanoate?
The canonical SMILES for ethyl 3-[(2R,4S)-4-(3,4-difluorophenoxy)pyrrolidin-2-yl]propanoate is CCOC(=O)CC[C@@H]1C[C@H](Oc2ccc(F)c(F)c2)CN1.
What is the InChIKey of ethyl 3-[(2R,4S)-4-(3,4-difluorophenoxy)pyrrolidin-2-yl]propanoate?
The InChIKey is ZWYOIJAVMODZMW-PWSUYJOCSA-N. The full InChI is InChI=1S/C15H19F2NO3/c1-2-20-15(19)6-3-10-7-12(9-18-10)21-11-4-5-13(16)14(17)8-11/h4-5,8,10,12,18H,2-3,6-7,9H2,1H3/t10-,12+/m1/s1.
What are the key properties of ethyl 3-[(2R,4S)-4-(3,4-difluorophenoxy)pyrrolidin-2-yl]propanoate?
ethyl 3-[(2R,4S)-4-(3,4-difluorophenoxy)pyrrolidin-2-yl]propanoate has a molecular weight of 299.32 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2R,4S)-4-(3,4-difluorophenoxy)pyrrolidin-2-yl]propanoate is sourced from PubChem (CID 167228891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).