[(2R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidin-2-yl]methyl benzoate

C18H23NO5 — CID 95975656

IUPAC[(2R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidin-2-yl]methyl benzoate
SMILESCC(C)(C)OC(=O)C(=O)N1CCC[C@@H]1COC(=O)c1ccccc1
InChIInChI=1S/C18H23NO5/c1-18(2,3)24-17(22)15(20)19-11-7-10-14(19)12-23-16(21)13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3/t14-/m1/s1
InChIKeyKFRTWEYIMYAWCB-CQSZACIVSA-N
MW333.38 g/mol
LogP2.18
Rot. Bonds3

About [(2R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidin-2-yl]methyl benzoate

[(2R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidin-2-yl]methyl benzoate (PubChem CID 95975656) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is [(2R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidin-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidin-2-yl]methyl benzoate
PubChem CID95975656
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name[(2R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidin-2-yl]methyl benzoate
SMILESCC(C)(C)OC(=O)C(=O)N1CCC[C@@H]1COC(=O)c1ccccc1
InChIInChI=1S/C18H23NO5/c1-18(2,3)24-17(22)15(20)19-11-7-10-14(19)12-23-16(21)13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3/t14-/m1/s1
InChIKeyKFRTWEYIMYAWCB-CQSZACIVSA-N
XLogP2.18
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidin-2-yl]methyl benzoate?
The IUPAC name of [(2R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidin-2-yl]methyl benzoate (CID 95975656) is [(2R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidin-2-yl]methyl benzoate.
What is the SMILES notation for [(2R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidin-2-yl]methyl benzoate?
The canonical SMILES for [(2R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidin-2-yl]methyl benzoate is CC(C)(C)OC(=O)C(=O)N1CCC[C@@H]1COC(=O)c1ccccc1.
What is the InChIKey of [(2R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidin-2-yl]methyl benzoate?
The InChIKey is KFRTWEYIMYAWCB-CQSZACIVSA-N. The full InChI is InChI=1S/C18H23NO5/c1-18(2,3)24-17(22)15(20)19-11-7-10-14(19)12-23-16(21)13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3/t14-/m1/s1.
What are the key properties of [(2R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidin-2-yl]methyl benzoate?
[(2R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidin-2-yl]methyl benzoate has a molecular weight of 333.38 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidin-2-yl]methyl benzoate is sourced from PubChem (CID 95975656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).