(2S)-2-ethenyl-1-methoxycarbonylpyrrolidine-2-carboxylic acid

C9H13NO4 — CID 102589964

IUPAC(2S)-2-ethenyl-1-methoxycarbonylpyrrolidine-2-carboxylic acid
SMILESC=C[C@]1(C(=O)O)CCCN1C(=O)OC
InChIInChI=1S/C9H13NO4/c1-3-9(7(11)12)5-4-6-10(9)8(13)14-2/h3H,1,4-6H2,2H3,(H,11,12)/t9-/m1/s1
InChIKeyYTKOPTVZHLBWRD-SECBINFHSA-N
MW199.21 g/mol
LogP0.86
Rot. Bonds2

About (2S)-2-ethenyl-1-methoxycarbonylpyrrolidine-2-carboxylic acid

(2S)-2-ethenyl-1-methoxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 102589964) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is (2S)-2-ethenyl-1-methoxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-ethenyl-1-methoxycarbonylpyrrolidine-2-carboxylic acid
PubChem CID102589964
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name(2S)-2-ethenyl-1-methoxycarbonylpyrrolidine-2-carboxylic acid
SMILESC=C[C@]1(C(=O)O)CCCN1C(=O)OC
InChIInChI=1S/C9H13NO4/c1-3-9(7(11)12)5-4-6-10(9)8(13)14-2/h3H,1,4-6H2,2H3,(H,11,12)/t9-/m1/s1
InChIKeyYTKOPTVZHLBWRD-SECBINFHSA-N
XLogP0.86
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.86
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
methyl (2R)-1-formyl-2-prop-2-enylpyrrolidine-2-carboxylate
CID 10726589
(2R,4S)-4-fluoro-2-prop-2-enylpyrrolidine-1,2-dicarboxylic acid
CID 91381389
(2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylic acid
CID 141111367
(2R,4R)-4-fluoro-2-prop-2-enylpyrrolidine-1,2-dicarboxylic acid
CID 170357015
(2S,4S)-4-fluoro-2-prop-2-enylpyrrolidine-1,2-dicarboxylic acid
CID 170357241
(2S,4R)-4-fluoro-2-prop-2-enylpyrrolidine-1,2-dicarboxylic acid
CID 174189656
2-But-3-enyl-4-fluoropyrrolidine-1,2-dicarboxylic acid
CID 175894497
1-O-tert-butyl 2-O-methyl (2R)-2-ethenylpyrrolidine-1,2-dicarboxylate
CID 11694526
(2R)-2-ethenyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid
CID 166000391

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethenyl-1-methoxycarbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-2-ethenyl-1-methoxycarbonylpyrrolidine-2-carboxylic acid (CID 102589964) is (2S)-2-ethenyl-1-methoxycarbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-2-ethenyl-1-methoxycarbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-2-ethenyl-1-methoxycarbonylpyrrolidine-2-carboxylic acid is C=C[C@]1(C(=O)O)CCCN1C(=O)OC.
What is the InChIKey of (2S)-2-ethenyl-1-methoxycarbonylpyrrolidine-2-carboxylic acid?
The InChIKey is YTKOPTVZHLBWRD-SECBINFHSA-N. The full InChI is InChI=1S/C9H13NO4/c1-3-9(7(11)12)5-4-6-10(9)8(13)14-2/h3H,1,4-6H2,2H3,(H,11,12)/t9-/m1/s1.
What are the key properties of (2S)-2-ethenyl-1-methoxycarbonylpyrrolidine-2-carboxylic acid?
(2S)-2-ethenyl-1-methoxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 199.21 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethenyl-1-methoxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102589964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).