1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid

C13H23NO4 — CID 3865338

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)C1CN(C(=O)OC(C)(C)C)CC1C(=O)O
InChIInChI=1S/C13H23NO4/c1-8(2)9-6-14(7-10(9)11(15)16)12(17)18-13(3,4)5/h8-10H,6-7H2,1-5H3,(H,15,16)
InChIKeyRJUJMGVDZCVHQJ-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.21
Rot. Bonds2

About 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid

1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 3865338) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID3865338
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)C1CN(C(=O)OC(C)(C)C)CC1C(=O)O
InChIInChI=1S/C13H23NO4/c1-8(2)9-6-14(7-10(9)11(15)16)12(17)18-13(3,4)5/h8-10H,6-7H2,1-5H3,(H,15,16)
InChIKeyRJUJMGVDZCVHQJ-UHFFFAOYSA-N
XLogP2.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid (CID 3865338) is 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid is CC(C)C1CN(C(=O)OC(C)(C)C)CC1C(=O)O.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is RJUJMGVDZCVHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-8(2)9-6-14(7-10(9)11(15)16)12(17)18-13(3,4)5/h8-10H,6-7H2,1-5H3,(H,15,16).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 257.33 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 3865338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).