1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-ynylpyrrolidine-3-carboxylic acid

C13H19NO4 — CID 79421149

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-ynylpyrrolidine-3-carboxylic acid
SMILESC#CCC1(C(=O)O)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H19NO4/c1-5-6-13(10(15)16)7-8-14(9-13)11(17)18-12(2,3)4/h1H,6-9H2,2-4H3,(H,15,16)
InChIKeyFZKVLWPUMSSMNN-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.72
Rot. Bonds2

About 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-ynylpyrrolidine-3-carboxylic acid

1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-ynylpyrrolidine-3-carboxylic acid (PubChem CID 79421149) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-ynylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-ynylpyrrolidine-3-carboxylic acid
PubChem CID79421149
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-ynylpyrrolidine-3-carboxylic acid
SMILESC#CCC1(C(=O)O)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H19NO4/c1-5-6-13(10(15)16)7-8-14(9-13)11(17)18-12(2,3)4/h1H,6-9H2,2-4H3,(H,15,16)
InChIKeyFZKVLWPUMSSMNN-UHFFFAOYSA-N
XLogP1.72
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-ynylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-ynylpyrrolidine-3-carboxylic acid (CID 79421149) is 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-ynylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-ynylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-ynylpyrrolidine-3-carboxylic acid is C#CCC1(C(=O)O)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-ynylpyrrolidine-3-carboxylic acid?
The InChIKey is FZKVLWPUMSSMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-5-6-13(10(15)16)7-8-14(9-13)11(17)18-12(2,3)4/h1H,6-9H2,2-4H3,(H,15,16).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-ynylpyrrolidine-3-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-ynylpyrrolidine-3-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 1.72, 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]-3-prop-2-ynylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79421149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).