(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylic acid

C13H21NO4 — CID 7145647

IUPAC(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylic acid
SMILESC=CC[C@]1(C(=O)O)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO4/c1-5-7-13(10(15)16)8-6-9-14(13)11(17)18-12(2,3)4/h5H,1,6-9H2,2-4H3,(H,15,16)/t13-/m1/s1
InChIKeyZTMLHNDSVVOEEH-CYBMUJFWSA-N
MW255.31 g/mol
LogP2.42
Rot. Bonds3

About (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylic acid

(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylic acid (PubChem CID 7145647) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylic acid
PubChem CID7145647
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylic acid
SMILESC=CC[C@]1(C(=O)O)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO4/c1-5-7-13(10(15)16)8-6-9-14(13)11(17)18-12(2,3)4/h5H,1,6-9H2,2-4H3,(H,15,16)/t13-/m1/s1
InChIKeyZTMLHNDSVVOEEH-CYBMUJFWSA-N
XLogP2.42
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylic acid (CID 7145647) is (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylic acid is C=CC[C@]1(C(=O)O)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylic acid?
The InChIKey is ZTMLHNDSVVOEEH-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H21NO4/c1-5-7-13(10(15)16)8-6-9-14(13)11(17)18-12(2,3)4/h5H,1,6-9H2,2-4H3,(H,15,16)/t13-/m1/s1.
What are the key properties of (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylic acid?
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 7145647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).