3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

C12H19NO4 — CID 167725229

IUPAC3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESC=CC1(C(=O)O)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H19NO4/c1-5-12(9(14)15)6-7-13(8-12)10(16)17-11(2,3)4/h5H,1,6-8H2,2-4H3,(H,14,15)
InChIKeyZZLQQZGDDDNBHZ-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.88
Rot. Bonds2

About 3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 167725229) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
PubChem CID167725229
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESC=CC1(C(=O)O)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H19NO4/c1-5-12(9(14)15)6-7-13(8-12)10(16)17-11(2,3)4/h5H,1,6-8H2,2-4H3,(H,14,15)
InChIKeyZZLQQZGDDDNBHZ-UHFFFAOYSA-N
XLogP1.88
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.88
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)-3-methylpyrrolidine-3-carboxylic acid
CID 53255455
1-((Tert-butoxy)carbonyl)-3-(prop-2-en-1-yl)pyrrolidine-3-carboxylic acid
CID 79421148
rac-(3R,4R)-1-((tert-butoxy)carbonyl)-4-((1E)-prop-1-en-1-yl)pyrrolidine-3-carboxylic acid
CID 125515371
3-(1,1-Difluoroallyl)pyrrolidine-1,3-dicarboxylic acid 1-tert-butyl ester
CID 58293279
1-tert-Butyl 3-methyl 3-allylpyrrolidine-1,3-dicarboxylate
CID 11536331
(S)-1-(tert-Butoxycarbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 58371851
(3R)-1-tert-butoxycarbonyl-3-methyl-pyrrolidine-3-carboxylic acid
CID 86326747
3-Methyl-1-prop-2-enylpyrrolidin-1-ium-1,3-dicarboxylic acid
CID 122509097
2-{1-[(Tert-butoxy)carbonyl]-3-ethenylazetidin-3-yl}acetic acid
CID 131000798
tert-butyl (3R)-3-ethenyl-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 139364598
(3S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-3-carboxylic acid
CID 155246569
(3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-3-carboxylic acid
CID 155346436

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (CID 167725229) is 3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is C=CC1(C(=O)O)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ZZLQQZGDDDNBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-5-12(9(14)15)6-7-13(8-12)10(16)17-11(2,3)4/h5H,1,6-8H2,2-4H3,(H,14,15).
What are the key properties of 3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167725229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).