3-[(2-methylpropan-2-yl)oxy]-2-prop-2-enoxycarbonylpyrrolidine-1-carboxylic acid

C13H21NO5 — CID 142154167

IUPAC3-[(2-methylpropan-2-yl)oxy]-2-prop-2-enoxycarbonylpyrrolidine-1-carboxylic acid
SMILESC=CCOC(=O)C1C(OC(C)(C)C)CCN1C(=O)O
InChIInChI=1S/C13H21NO5/c1-5-8-18-11(15)10-9(19-13(2,3)4)6-7-14(10)12(16)17/h5,9-10H,1,6-8H2,2-4H3,(H,16,17)
InChIKeyAOSBQHSZZLHHNN-UHFFFAOYSA-N
MW271.31 g/mol
LogP1.65
Rot. Bonds4

About 3-[(2-methylpropan-2-yl)oxy]-2-prop-2-enoxycarbonylpyrrolidine-1-carboxylic acid

3-[(2-methylpropan-2-yl)oxy]-2-prop-2-enoxycarbonylpyrrolidine-1-carboxylic acid (PubChem CID 142154167) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxy]-2-prop-2-enoxycarbonylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxy]-2-prop-2-enoxycarbonylpyrrolidine-1-carboxylic acid
PubChem CID142154167
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name3-[(2-methylpropan-2-yl)oxy]-2-prop-2-enoxycarbonylpyrrolidine-1-carboxylic acid
SMILESC=CCOC(=O)C1C(OC(C)(C)C)CCN1C(=O)O
InChIInChI=1S/C13H21NO5/c1-5-8-18-11(15)10-9(19-13(2,3)4)6-7-14(10)12(16)17/h5,9-10H,1,6-8H2,2-4H3,(H,16,17)
InChIKeyAOSBQHSZZLHHNN-UHFFFAOYSA-N
XLogP1.65
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 2-O-prop-2-enyl 3-azidopyrrolidine-1,2-dicarboxylate
CID 140503452
(3S,4R)-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylic acid
CID 66707713
4-prop-2-enoxycarbonylcyclohexane-1-carboxylic acid
CID 66952596
1-O-tert-butyl 2-O-prop-2-enyl (4S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 59123157
4-oxo-4-[(2R)-2-prop-2-enoxycarbonylpyrrolidin-1-yl]butanoic acid
CID 156834948
4-methyl-1-prop-2-enoxycarbonylpiperidine-2-carboxylic acid
CID 114421064
1-O-(9H-fluoren-9-ylmethyl) 2-O-prop-2-enyl 3-hydroxypyrrolidine-1,2-dicarboxylate
CID 69050064
prop-2-enyl 4-butylcyclohexane-1-carboxylate
CID 139948297
prop-2-enyl 3-(1-methylpiperidin-4-yl)propanoate
CID 54057799
4-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylic acid
CID 175561216
prop-2-enyl cyclododecanecarboxylate
CID 139624721
prop-2-enyl 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
CID 78832432

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxy]-2-prop-2-enoxycarbonylpyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxy]-2-prop-2-enoxycarbonylpyrrolidine-1-carboxylic acid (CID 142154167) is 3-[(2-methylpropan-2-yl)oxy]-2-prop-2-enoxycarbonylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxy]-2-prop-2-enoxycarbonylpyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxy]-2-prop-2-enoxycarbonylpyrrolidine-1-carboxylic acid is C=CCOC(=O)C1C(OC(C)(C)C)CCN1C(=O)O.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxy]-2-prop-2-enoxycarbonylpyrrolidine-1-carboxylic acid?
The InChIKey is AOSBQHSZZLHHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5/c1-5-8-18-11(15)10-9(19-13(2,3)4)6-7-14(10)12(16)17/h5,9-10H,1,6-8H2,2-4H3,(H,16,17).
What are the key properties of 3-[(2-methylpropan-2-yl)oxy]-2-prop-2-enoxycarbonylpyrrolidine-1-carboxylic acid?
3-[(2-methylpropan-2-yl)oxy]-2-prop-2-enoxycarbonylpyrrolidine-1-carboxylic acid has a molecular weight of 271.31 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxy]-2-prop-2-enoxycarbonylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 142154167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).