(3S)-3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]pyrrolidine-1-carboxylic acid

C13H23NO5 — CID 155124871

IUPAC(3S)-3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)CCOC[C@H]1CCN(C(=O)O)C1
InChIInChI=1S/C13H23NO5/c1-13(2,3)19-11(15)5-7-18-9-10-4-6-14(8-10)12(16)17/h10H,4-9H2,1-3H3,(H,16,17)/t10-/m0/s1
InChIKeySPLQUNGATBLWBF-JTQLQIEISA-N
MW273.33 g/mol
LogP1.73
Rot. Bonds5

About (3S)-3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]pyrrolidine-1-carboxylic acid

(3S)-3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 155124871) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is (3S)-3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]pyrrolidine-1-carboxylic acid
PubChem CID155124871
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Name(3S)-3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)CCOC[C@H]1CCN(C(=O)O)C1
InChIInChI=1S/C13H23NO5/c1-13(2,3)19-11(15)5-7-18-9-10-4-6-14(8-10)12(16)17/h10H,4-9H2,1-3H3,(H,16,17)/t10-/m0/s1
InChIKeySPLQUNGATBLWBF-JTQLQIEISA-N
XLogP1.73
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]pyrrolidine-1-carboxylic acid (CID 155124871) is (3S)-3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]pyrrolidine-1-carboxylic acid is CC(C)(C)OC(=O)CCOC[C@H]1CCN(C(=O)O)C1.
What is the InChIKey of (3S)-3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is SPLQUNGATBLWBF-JTQLQIEISA-N. The full InChI is InChI=1S/C13H23NO5/c1-13(2,3)19-11(15)5-7-18-9-10-4-6-14(8-10)12(16)17/h10H,4-9H2,1-3H3,(H,16,17)/t10-/m0/s1.
What are the key properties of (3S)-3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]pyrrolidine-1-carboxylic acid?
(3S)-3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 155124871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).