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

C21H28F2N2O5 — CID 66973573

IUPAC(5R)-5-tert-butyl-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@]1(c1cc(F)cc(F)c1)C(C)(C)C
InChIInChI=1S/C21H28F2N2O5/c1-7-30-16(26)11-24-17(27)20(5,6)25(18(28)29)12-21(24,19(2,3)4)13-8-14(22)10-15(23)9-13/h8-10H,7,11-12H2,1-6H3,(H,28,29)/t21-/m0/s1
InChIKeyDHTYTCJZUIKILB-NRFANRHFSA-N
MW426.46 g/mol
LogP3.37
Rot. Bonds4

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

(5R)-5-tert-butyl-5-(3,5-difluorophenyl)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3-oxopiperazine-1-carboxylic acid (PubChem CID 66973573) has the molecular formula C21H28F2N2O5 and a molecular weight of 426.46 g/mol. Its IUPAC name is (5R)-5-tert-butyl-5-(3,5-difluorophenyl)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3-oxopiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(5R)-5-tert-butyl-5-(3,5-difluorophenyl)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3-oxopiperazine-1-carboxylic acid
PubChem CID66973573
Molecular FormulaC21H28F2N2O5
Molecular Weight426.46 g/mol
Exact Mass426.20
IUPAC Name(5R)-5-tert-butyl-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@]1(c1cc(F)cc(F)c1)C(C)(C)C
InChIInChI=1S/C21H28F2N2O5/c1-7-30-16(26)11-24-17(27)20(5,6)25(18(28)29)12-21(24,19(2,3)4)13-8-14(22)10-15(23)9-13/h8-10H,7,11-12H2,1-6H3,(H,28,29)/t21-/m0/s1
InChIKeyDHTYTCJZUIKILB-NRFANRHFSA-N
XLogP3.37
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-tert-butyl-5-(3,5-difluorophenyl)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3-oxopiperazine-1-carboxylic acid?
The IUPAC name of (5R)-5-tert-butyl-5-(3,5-difluorophenyl)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3-oxopiperazine-1-carboxylic acid (CID 66973573) is (5R)-5-tert-butyl-5-(3,5-difluorophenyl)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3-oxopiperazine-1-carboxylic acid.
What is the SMILES notation for (5R)-5-tert-butyl-5-(3,5-difluorophenyl)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3-oxopiperazine-1-carboxylic acid?
The canonical SMILES for (5R)-5-tert-butyl-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@]1(c1cc(F)cc(F)c1)C(C)(C)C.
What is the InChIKey of (5R)-5-tert-butyl-5-(3,5-difluorophenyl)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3-oxopiperazine-1-carboxylic acid?
The InChIKey is DHTYTCJZUIKILB-NRFANRHFSA-N. The full InChI is InChI=1S/C21H28F2N2O5/c1-7-30-16(26)11-24-17(27)20(5,6)25(18(28)29)12-21(24,19(2,3)4)13-8-14(22)10-15(23)9-13/h8-10H,7,11-12H2,1-6H3,(H,28,29)/t21-/m0/s1.
What are the key properties of (5R)-5-tert-butyl-5-(3,5-difluorophenyl)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3-oxopiperazine-1-carboxylic acid?
(5R)-5-tert-butyl-5-(3,5-difluorophenyl)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3-oxopiperazine-1-carboxylic acid has a molecular weight of 426.46 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-tert-butyl-5-(3,5-difluorophenyl)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3-oxopiperazine-1-carboxylic acid is sourced from PubChem (CID 66973573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).