(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-pent-2-enyl]pyrrolidine-2-carboxylic acid

C15H25NO4 — CID 87670149

IUPAC(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-pent-2-enyl]pyrrolidine-2-carboxylic acid
SMILESCC/C=C/C[C@@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H25NO4/c1-5-6-7-8-11-9-12(13(17)18)16(10-11)14(19)20-15(2,3)4/h6-7,11-12H,5,8-10H2,1-4H3,(H,17,18)/b7-6+/t11-,12+/m1/s1
InChIKeyWMNXPJAFQUGROQ-JIVBQCDMSA-N
MW283.37 g/mol
LogP3.05
Rot. Bonds4

About (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-pent-2-enyl]pyrrolidine-2-carboxylic acid

(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-pent-2-enyl]pyrrolidine-2-carboxylic acid (PubChem CID 87670149) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-pent-2-enyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-pent-2-enyl]pyrrolidine-2-carboxylic acid
PubChem CID87670149
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Name(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-pent-2-enyl]pyrrolidine-2-carboxylic acid
SMILESCC/C=C/C[C@@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H25NO4/c1-5-6-7-8-11-9-12(13(17)18)16(10-11)14(19)20-15(2,3)4/h6-7,11-12H,5,8-10H2,1-4H3,(H,17,18)/b7-6+/t11-,12+/m1/s1
InChIKeyWMNXPJAFQUGROQ-JIVBQCDMSA-N
XLogP3.05
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.05
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

Boc-(R)-alpha-allyl-Pro-OH
CID 2761958
1-[(Tert-butoxy)carbonyl]-2-(prop-2-en-1-yl)pyrrolidine-2-carboxylic acid
CID 4607339
Boc-(S)-alpha-allyl-Pro-OH
CID 7145647
2-[(Tert-butoxy)carbonyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
CID 21307302
(4S,5R)-5-[(E,2R)-hex-4-en-2-yl]-3-methyl-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 13255010
rac-(2R,4R)-1-((tert-butoxy)carbonyl)-4-ethylpyrrolidine-2-carboxylic acid
CID 124564947
3-((Tert-butoxy)carbonyl)-3-azabicyclo(3.2.0)hept-6-ene-2-carboxylic acid
CID 167719193
(2s,3s)-N-boc-3-allylproline
CID 10562963
(2s,3r)-N-(t-butyloxycarbonyl)-3-allylproline methyl ester
CID 10659599
N-boc-trans-3-n-propyl-l-proline
CID 11065076
(2S)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66922304
(2S)-4-ethylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 67386721

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-pent-2-enyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-pent-2-enyl]pyrrolidine-2-carboxylic acid (CID 87670149) is (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-pent-2-enyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-pent-2-enyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-pent-2-enyl]pyrrolidine-2-carboxylic acid is CC/C=C/C[C@@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-pent-2-enyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WMNXPJAFQUGROQ-JIVBQCDMSA-N. The full InChI is InChI=1S/C15H25NO4/c1-5-6-7-8-11-9-12(13(17)18)16(10-11)14(19)20-15(2,3)4/h6-7,11-12H,5,8-10H2,1-4H3,(H,17,18)/b7-6+/t11-,12+/m1/s1.
What are the key properties of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-pent-2-enyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-pent-2-enyl]pyrrolidine-2-carboxylic acid has a molecular weight of 283.37 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-pent-2-enyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 87670149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).