1-O-tert-butyl 7-O-ethyl (2S)-2-benzyl-3-oxoheptanedioate

C20H28O5 — CID 101443592

IUPAC1-O-tert-butyl 7-O-ethyl (2S)-2-benzyl-3-oxoheptanedioate
SMILESCCOC(=O)CCCC(=O)[C@H](Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H28O5/c1-5-24-18(22)13-9-12-17(21)16(19(23)25-20(2,3)4)14-15-10-7-6-8-11-15/h6-8,10-11,16H,5,9,12-14H2,1-4H3/t16-/m0/s1
InChIKeyRFAXAMPYQROCJQ-INIZCTEOSA-N
MW348.44 g/mol
LogP3.49
Rot. Bonds9

About 1-O-tert-butyl 7-O-ethyl (2S)-2-benzyl-3-oxoheptanedioate

1-O-tert-butyl 7-O-ethyl (2S)-2-benzyl-3-oxoheptanedioate (PubChem CID 101443592) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is 1-O-tert-butyl 7-O-ethyl (2S)-2-benzyl-3-oxoheptanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 7-O-ethyl (2S)-2-benzyl-3-oxoheptanedioate
PubChem CID101443592
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name1-O-tert-butyl 7-O-ethyl (2S)-2-benzyl-3-oxoheptanedioate
SMILESCCOC(=O)CCCC(=O)[C@H](Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H28O5/c1-5-24-18(22)13-9-12-17(21)16(19(23)25-20(2,3)4)14-15-10-7-6-8-11-15/h6-8,10-11,16H,5,9,12-14H2,1-4H3/t16-/m0/s1
InChIKeyRFAXAMPYQROCJQ-INIZCTEOSA-N
XLogP3.49
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-benzyl-3-oxononanoate
CID 102294335
1-O-ethyl 6-O-methyl (2R)-2-benzyl-3-oxohexanedioate
CID 102294330
ethyl (2R)-2-benzyl-3-oxopentanoate
CID 102294334
tert-butyl (2R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 68838007
tert-butyl 2-methyl-3-phenylpropanoate;propane
CID 145135005
tert-butyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 7021090
(2R)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpentanoic acid
CID 71433228
ethyl 2-benzyl-3-[(3-ethoxy-3-oxopropyl)amino]-3-oxopropanoate
CID 174660522
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
methyl 2-benzyl-3-oxohexanoate
CID 10847297
tert-butyl (2R,3R)-2-benzyl-3-hydroxybutanoate
CID 100968642
methyl 2-benzyl-5-chloro-3-oxopentanoate
CID 100965612

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 7-O-ethyl (2S)-2-benzyl-3-oxoheptanedioate?
The IUPAC name of 1-O-tert-butyl 7-O-ethyl (2S)-2-benzyl-3-oxoheptanedioate (CID 101443592) is 1-O-tert-butyl 7-O-ethyl (2S)-2-benzyl-3-oxoheptanedioate.
What is the SMILES notation for 1-O-tert-butyl 7-O-ethyl (2S)-2-benzyl-3-oxoheptanedioate?
The canonical SMILES for 1-O-tert-butyl 7-O-ethyl (2S)-2-benzyl-3-oxoheptanedioate is CCOC(=O)CCCC(=O)[C@H](Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 7-O-ethyl (2S)-2-benzyl-3-oxoheptanedioate?
The InChIKey is RFAXAMPYQROCJQ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H28O5/c1-5-24-18(22)13-9-12-17(21)16(19(23)25-20(2,3)4)14-15-10-7-6-8-11-15/h6-8,10-11,16H,5,9,12-14H2,1-4H3/t16-/m0/s1.
What are the key properties of 1-O-tert-butyl 7-O-ethyl (2S)-2-benzyl-3-oxoheptanedioate?
1-O-tert-butyl 7-O-ethyl (2S)-2-benzyl-3-oxoheptanedioate has a molecular weight of 348.44 g/mol, XLogP of 3.49, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 7-O-ethyl (2S)-2-benzyl-3-oxoheptanedioate is sourced from PubChem (CID 101443592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).