4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-2-carboxylic acid

C14H23NO4 — CID 22235304

IUPAC4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-2-carboxylic acid
SMILESC=CCC1(C)CC(C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H23NO4/c1-6-7-14(5)8-10(11(16)17)15(9-14)12(18)19-13(2,3)4/h6,10H,1,7-9H2,2-5H3,(H,16,17)
InChIKeyIHMDHBUTZLRKJD-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.66
Rot. Bonds3

About 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-2-carboxylic acid

4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-2-carboxylic acid (PubChem CID 22235304) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-2-carboxylic acid
PubChem CID22235304
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-2-carboxylic acid
SMILESC=CCC1(C)CC(C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H23NO4/c1-6-7-14(5)8-10(11(16)17)15(9-14)12(18)19-13(2,3)4/h6,10H,1,7-9H2,2-5H3,(H,16,17)
InChIKeyIHMDHBUTZLRKJD-UHFFFAOYSA-N
XLogP2.66
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.66
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

(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4,4-bis(prop-2-enyl)pyrrolidine-2-carboxylic acid
CID 175259856
(3S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 69045674
(2R,4S)-4-hydroxy-4-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 166799437
(2S,4R)-4-fluoro-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 126622881
(2S,4R)-4-hydroxy-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 154704903
2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[4.5]decane-3-carboxylic acid
CID 118990694
(2S,4S)-4-[(dimethylamino)methyl]-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 126623127
(5R,8S)-10,10-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid
CID 58363278
tert-butyl (6S)-6-acetyl-5-azaspiro[2.4]heptane-5-carboxylate;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 158632210
(5S,8S)-2,2-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 91810342
(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxa-2-azaspiro[4.5]decane-3-carboxylic acid
CID 163321517
4-fluoro-4-methyl-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidine-2-carboxylic acid
CID 123759539

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-2-carboxylic acid?
The IUPAC name of 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-2-carboxylic acid (CID 22235304) is 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-2-carboxylic acid is C=CCC1(C)CC(C(=O)O)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-2-carboxylic acid?
The InChIKey is IHMDHBUTZLRKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-6-7-14(5)8-10(11(16)17)15(9-14)12(18)19-13(2,3)4/h6,10H,1,7-9H2,2-5H3,(H,16,17).
What are the key properties of 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-2-carboxylic acid?
4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-2-carboxylic acid has a molecular weight of 269.34 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22235304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).