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

C13H21NO4 — CID 79421148

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpyrrolidine-3-carboxylic acid
SMILESC=CCC1(C(=O)O)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO4/c1-5-6-13(10(15)16)7-8-14(9-13)11(17)18-12(2,3)4/h5H,1,6-9H2,2-4H3,(H,15,16)
InChIKeyFHUDMACIXCQLGL-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.27
Rot. Bonds3

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

1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpyrrolidine-3-carboxylic acid (PubChem CID 79421148) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpyrrolidine-3-carboxylic acid
PubChem CID79421148
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpyrrolidine-3-carboxylic acid
SMILESC=CCC1(C(=O)O)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO4/c1-5-6-13(10(15)16)7-8-14(9-13)11(17)18-12(2,3)4/h5H,1,6-9H2,2-4H3,(H,15,16)
InChIKeyFHUDMACIXCQLGL-UHFFFAOYSA-N
XLogP2.27
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 ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-((Tert-butoxy)carbonyl)-4-(prop-2-en-1-yl)piperidine-4-carboxylic acid
CID 22469198
1-[(Tert-butoxy)carbonyl]-4-ethenylpiperidine-4-carboxylic acid
CID 89949738
1-((Tert-butoxy)carbonyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63140943
rac-(3R,4R)-1-((tert-butoxy)carbonyl)-4-((1E)-prop-1-en-1-yl)pyrrolidine-3-carboxylic acid
CID 125515371
1-[(Tert-butoxy)carbonyl]-3-ethenylpyrrolidine-3-carboxylic acid
CID 167725229
3-(1,1-Difluoroallyl)pyrrolidine-1,3-dicarboxylic acid 1-tert-butyl ester
CID 58293279
Methyl 3-Allyl-1-Boc-pyrrolidine-3-carboxylate
CID 11536331
3-Prop-2-enylpyrrolidine-1,3-dicarboxylic acid
CID 21113251
1-Methyl-3-prop-2-enylpyrrolidine-3-carboxylic acid
CID 58293374
3-Methyl 1-tert-butyl 3-(2-methylprop-2-en-1-yl)pyrrolidine-1,3-dicarboxylate
CID 59373662
Tert-butyl 3-(hydroxymethyl)-3-prop-2-enylpyrrolidine-1-carboxylate
CID 59913138
1-O-tert-butyl 3-O-methyl (3S,4R)-3-methyl-4-prop-2-enylpyrrolidine-1,3-dicarboxylate
CID 67678241

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpyrrolidine-3-carboxylic acid (CID 79421148) is 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpyrrolidine-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-enylpyrrolidine-3-carboxylic acid?
The InChIKey is FHUDMACIXCQLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-5-6-13(10(15)16)7-8-14(9-13)11(17)18-12(2,3)4/h5H,1,6-9H2,2-4H3,(H,15,16).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpyrrolidine-3-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpyrrolidine-3-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 2.27, 3 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-enylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79421148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).