ethyl 3-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2,2-difluoro-3-hydroxypropanoate

C21H28F2N2O5 — CID 15660992

IUPACethyl 3-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2,2-difluoro-3-hydroxypropanoate
SMILESCCOC(=O)C(F)(F)C(O)[C@@H]1CCCN1C(=O)CCC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C21H28F2N2O5/c1-3-30-20(29)21(22,23)19(28)16-10-7-13-25(16)18(27)12-11-17(26)24(2)14-15-8-5-4-6-9-15/h4-6,8-9,16,19,28H,3,7,10-14H2,1-2H3/t16-,19?/m0/s1
InChIKeyHMVMUHOZIPPHJP-UCFFOFKASA-N
MW426.46 g/mol
LogP1.98
Rot. Bonds9

About ethyl 3-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2,2-difluoro-3-hydroxypropanoate

ethyl 3-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2,2-difluoro-3-hydroxypropanoate (PubChem CID 15660992) has the molecular formula C21H28F2N2O5 and a molecular weight of 426.46 g/mol. Its IUPAC name is ethyl 3-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2,2-difluoro-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2,2-difluoro-3-hydroxypropanoate
PubChem CID15660992
Molecular FormulaC21H28F2N2O5
Molecular Weight426.46 g/mol
Exact Mass426.20
IUPAC Nameethyl 3-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2,2-difluoro-3-hydroxypropanoate
SMILESCCOC(=O)C(F)(F)C(O)[C@@H]1CCCN1C(=O)CCC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C21H28F2N2O5/c1-3-30-20(29)21(22,23)19(28)16-10-7-13-25(16)18(27)12-11-17(26)24(2)14-15-8-5-4-6-9-15/h4-6,8-9,16,19,28H,3,7,10-14H2,1-2H3/t16-,19?/m0/s1
InChIKeyHMVMUHOZIPPHJP-UCFFOFKASA-N
XLogP1.98
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2,2-difluoro-3-hydroxypropanoate?
The IUPAC name of ethyl 3-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2,2-difluoro-3-hydroxypropanoate (CID 15660992) is ethyl 3-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2,2-difluoro-3-hydroxypropanoate.
What is the SMILES notation for ethyl 3-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2,2-difluoro-3-hydroxypropanoate?
The canonical SMILES for ethyl 3-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2,2-difluoro-3-hydroxypropanoate is CCOC(=O)C(F)(F)C(O)[C@@H]1CCCN1C(=O)CCC(=O)N(C)Cc1ccccc1.
What is the InChIKey of ethyl 3-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2,2-difluoro-3-hydroxypropanoate?
The InChIKey is HMVMUHOZIPPHJP-UCFFOFKASA-N. The full InChI is InChI=1S/C21H28F2N2O5/c1-3-30-20(29)21(22,23)19(28)16-10-7-13-25(16)18(27)12-11-17(26)24(2)14-15-8-5-4-6-9-15/h4-6,8-9,16,19,28H,3,7,10-14H2,1-2H3/t16-,19?/m0/s1.
What are the key properties of ethyl 3-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2,2-difluoro-3-hydroxypropanoate?
ethyl 3-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2,2-difluoro-3-hydroxypropanoate has a molecular weight of 426.46 g/mol, XLogP of 1.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2,2-difluoro-3-hydroxypropanoate is sourced from PubChem (CID 15660992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).