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

C14H21NO4 — CID 79426039

IUPAC3-but-3-ynyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESC#CCCC1(C(=O)O)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H21NO4/c1-5-6-7-14(11(16)17)8-9-15(10-14)12(18)19-13(2,3)4/h1H,6-10H2,2-4H3,(H,16,17)
InChIKeyROOCWYSEVYRZTF-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.11
Rot. Bonds3

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

3-but-3-ynyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 79426039) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 3-but-3-ynyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-but-3-ynyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
PubChem CID79426039
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name3-but-3-ynyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESC#CCCC1(C(=O)O)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H21NO4/c1-5-6-7-14(11(16)17)8-9-15(10-14)12(18)19-13(2,3)4/h1H,6-10H2,2-4H3,(H,16,17)
InChIKeyROOCWYSEVYRZTF-UHFFFAOYSA-N
XLogP2.11
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-cyclopropylethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 79425073
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-pent-4-enylpyrrolidine-3-carboxylic acid
CID 79426257
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-morpholin-4-ylethyl)pyrrolidine-3-carboxylic acid
CID 103719540
3-(2-ethyl-2-hydroxybutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 104930689
4-(2-aminoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 165495257
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylic acid
CID 103719560
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyridin-4-ylmethyl)pyrrolidine-3-carboxylic acid
CID 103719549
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(6-methyl-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid
CID 103719545
3-(chloromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 121003905
tert-butyl 3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 71630502
tert-butyl (3S)-3-ethynyl-3-fluoropyrrolidine-1-carboxylate
CID 171934896
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2,2,2-trifluoroethyl)piperidine-3-carboxylic acid
CID 79422861

Frequently Asked Questions

What is the IUPAC name of 3-but-3-ynyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-but-3-ynyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (CID 79426039) is 3-but-3-ynyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-but-3-ynyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-but-3-ynyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is C#CCCC1(C(=O)O)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 3-but-3-ynyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ROOCWYSEVYRZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-5-6-7-14(11(16)17)8-9-15(10-14)12(18)19-13(2,3)4/h1H,6-10H2,2-4H3,(H,16,17).
What are the key properties of 3-but-3-ynyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
3-but-3-ynyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 267.32 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-ynyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79426039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).