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

C12H19NO4 — CID 102266656

IUPAC(2R,3S)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESC=C[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H]1C(=O)O
InChIInChI=1S/C12H19NO4/c1-5-8-6-7-13(9(8)10(14)15)11(16)17-12(2,3)4/h5,8-9H,1,6-7H2,2-4H3,(H,14,15)/t8-,9-/m1/s1
InChIKeyJADJCHDLAKEBIQ-RKDXNWHRSA-N
MW241.29 g/mol
LogP1.88
Rot. Bonds2

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

(2R,3S)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 102266656) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is (2R,3S)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID102266656
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name(2R,3S)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESC=C[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H]1C(=O)O
InChIInChI=1S/C12H19NO4/c1-5-8-6-7-13(9(8)10(14)15)11(16)17-12(2,3)4/h5,8-9H,1,6-7H2,2-4H3,(H,14,15)/t8-,9-/m1/s1
InChIKeyJADJCHDLAKEBIQ-RKDXNWHRSA-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

Boc-(R)-alpha-allyl-Pro-OH
CID 2761958
(2S)-1-((tert-butoxy)carbonyl)-4-methylidenepyrrolidine-2-carboxylic acid
CID 21727417
1-((Tert-butoxy)carbonyl)-3-methylpyrrolidine-2-carboxylic acid
CID 581834
1-[(Tert-butoxy)carbonyl]-2-(prop-2-en-1-yl)pyrrolidine-2-carboxylic acid
CID 4607339
Boc-(S)-alpha-allyl-Pro-OH
CID 7145647
(2S,4R)-1-[(tert-butoxy)carbonyl]-4-methylpyrrolidine-2-carboxylic acid
CID 10911346
1-[(Tert-butoxy)carbonyl]-3-ethylpyrrolidine-2-carboxylic acid
CID 18672431
2-[(Tert-butoxy)carbonyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
CID 21307302
(4S)-1-(tert-Butoxycarbonyl)-4-methyl-L-proline
CID 26596883
(4R)-1-(tert-Butoxycarbonyl)-4-methyl-D-proline
CID 26599272
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

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,3S)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 102266656) is (2R,3S)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,3S)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,3S)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is C=C[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H]1C(=O)O.
What is the InChIKey of (2R,3S)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JADJCHDLAKEBIQ-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H19NO4/c1-5-8-6-7-13(9(8)10(14)15)11(16)17-12(2,3)4/h5,8-9H,1,6-7H2,2-4H3,(H,14,15)/t8-,9-/m1/s1.
What are the key properties of (2R,3S)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2R,3S)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-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 (2R,3S)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102266656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).