(5S)-5-(3,5-difluorophenyl)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3-oxopiperazine-1-carboxylic acid

C17H20F2N2O5 — CID 68704001

IUPAC(5S)-5-(3,5-difluorophenyl)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3-oxopiperazine-1-carboxylic acid
SMILESCCOC(=O)CN1C(=O)C(C)(C)N(C(=O)O)C[C@@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C17H20F2N2O5/c1-4-26-14(22)9-20-13(10-5-11(18)7-12(19)6-10)8-21(16(24)25)17(2,3)15(20)23/h5-7,13H,4,8-9H2,1-3H3,(H,24,25)/t13-/m1/s1
InChIKeyWBPMYRHWOKZVAV-CYBMUJFWSA-N
MW370.35 g/mol
LogP2.17
Rot. Bonds4

About (5S)-5-(3,5-difluorophenyl)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3-oxopiperazine-1-carboxylic acid

(5S)-5-(3,5-difluorophenyl)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3-oxopiperazine-1-carboxylic acid (PubChem CID 68704001) has the molecular formula C17H20F2N2O5 and a molecular weight of 370.35 g/mol. Its IUPAC name is (5S)-5-(3,5-difluorophenyl)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3-oxopiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(5S)-5-(3,5-difluorophenyl)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3-oxopiperazine-1-carboxylic acid
PubChem CID68704001
Molecular FormulaC17H20F2N2O5
Molecular Weight370.35 g/mol
Exact Mass370.13
IUPAC Name(5S)-5-(3,5-difluorophenyl)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3-oxopiperazine-1-carboxylic acid
SMILESCCOC(=O)CN1C(=O)C(C)(C)N(C(=O)O)C[C@@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C17H20F2N2O5/c1-4-26-14(22)9-20-13(10-5-11(18)7-12(19)6-10)8-21(16(24)25)17(2,3)15(20)23/h5-7,13H,4,8-9H2,1-3H3,(H,24,25)/t13-/m1/s1
InChIKeyWBPMYRHWOKZVAV-CYBMUJFWSA-N
XLogP2.17
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3,5-difluorophenyl)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3-oxopiperazine-1-carboxylic acid?
The IUPAC name of (5S)-5-(3,5-difluorophenyl)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3-oxopiperazine-1-carboxylic acid (CID 68704001) is (5S)-5-(3,5-difluorophenyl)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3-oxopiperazine-1-carboxylic acid.
What is the SMILES notation for (5S)-5-(3,5-difluorophenyl)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3-oxopiperazine-1-carboxylic acid?
The canonical SMILES for (5S)-5-(3,5-difluorophenyl)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3-oxopiperazine-1-carboxylic acid is CCOC(=O)CN1C(=O)C(C)(C)N(C(=O)O)C[C@@H]1c1cc(F)cc(F)c1.
What is the InChIKey of (5S)-5-(3,5-difluorophenyl)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3-oxopiperazine-1-carboxylic acid?
The InChIKey is WBPMYRHWOKZVAV-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H20F2N2O5/c1-4-26-14(22)9-20-13(10-5-11(18)7-12(19)6-10)8-21(16(24)25)17(2,3)15(20)23/h5-7,13H,4,8-9H2,1-3H3,(H,24,25)/t13-/m1/s1.
What are the key properties of (5S)-5-(3,5-difluorophenyl)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3-oxopiperazine-1-carboxylic acid?
(5S)-5-(3,5-difluorophenyl)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3-oxopiperazine-1-carboxylic acid has a molecular weight of 370.35 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3,5-difluorophenyl)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3-oxopiperazine-1-carboxylic acid is sourced from PubChem (CID 68704001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).