(2S,4R)-4-(dimethylamino)-1-prop-2-enoylpyrrolidine-2-carboxylic acid

C10H16N2O3 — CID 69321397

IUPAC(2S,4R)-4-(dimethylamino)-1-prop-2-enoylpyrrolidine-2-carboxylic acid
SMILESC=CC(=O)N1C[C@H](N(C)C)C[C@H]1C(=O)O
InChIInChI=1S/C10H16N2O3/c1-4-9(13)12-6-7(11(2)3)5-8(12)10(14)15/h4,7-8H,1,5-6H2,2-3H3,(H,14,15)/t7-,8+/m1/s1
InChIKeyXMERIHIIYDTGGY-SFYZADRCSA-N
MW212.25 g/mol
LogP-0.21
Rot. Bonds3

About (2S,4R)-4-(dimethylamino)-1-prop-2-enoylpyrrolidine-2-carboxylic acid

(2S,4R)-4-(dimethylamino)-1-prop-2-enoylpyrrolidine-2-carboxylic acid (PubChem CID 69321397) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is (2S,4R)-4-(dimethylamino)-1-prop-2-enoylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(dimethylamino)-1-prop-2-enoylpyrrolidine-2-carboxylic acid
PubChem CID69321397
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name(2S,4R)-4-(dimethylamino)-1-prop-2-enoylpyrrolidine-2-carboxylic acid
SMILESC=CC(=O)N1C[C@H](N(C)C)C[C@H]1C(=O)O
InChIInChI=1S/C10H16N2O3/c1-4-9(13)12-6-7(11(2)3)5-8(12)10(14)15/h4,7-8H,1,5-6H2,2-3H3,(H,14,15)/t7-,8+/m1/s1
InChIKeyXMERIHIIYDTGGY-SFYZADRCSA-N
XLogP-0.21
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

L-Proline, 1-[(2E)-1-oxo-2-butenyl]-
CID 12371321
Acryloyl-l-proline
CID 15705248
5-Oxo-1-(1-oxoallyl)-L-proline
CID 12735680
(2S,4R)-4-fluoro-1-prop-2-enoylpyrrolidine-2-carboxylic acid
CID 138491021
1-Prop-2-enoylpyrrolidine-2-carboxylic acid
CID 324230
(2R)-1-(prop-2-enoyl)pyrrolidine-2-carboxylic acid
CID 10465146
1-[(E)-but-2-enoyl]pyrrolidine-2-carboxylic acid
CID 12371320
(2S)-1-but-2-enoylpyrrolidine-2-carboxylic acid
CID 57358451
1-[4-(Dimethylamino)but-2-enoyl]pyrrolidine-2-carboxylic acid
CID 69220526
4-(Dimethylamino)-1-prop-2-enoylpyrrolidine-2-carboxylic acid
CID 69222049
(2S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidine-2-carboxylic acid
CID 69323778
(2S)-1-[(2S)-2-(prop-2-enylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 69485147

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(dimethylamino)-1-prop-2-enoylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-(dimethylamino)-1-prop-2-enoylpyrrolidine-2-carboxylic acid (CID 69321397) is (2S,4R)-4-(dimethylamino)-1-prop-2-enoylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-(dimethylamino)-1-prop-2-enoylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-(dimethylamino)-1-prop-2-enoylpyrrolidine-2-carboxylic acid is C=CC(=O)N1C[C@H](N(C)C)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-4-(dimethylamino)-1-prop-2-enoylpyrrolidine-2-carboxylic acid?
The InChIKey is XMERIHIIYDTGGY-SFYZADRCSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-4-9(13)12-6-7(11(2)3)5-8(12)10(14)15/h4,7-8H,1,5-6H2,2-3H3,(H,14,15)/t7-,8+/m1/s1.
What are the key properties of (2S,4R)-4-(dimethylamino)-1-prop-2-enoylpyrrolidine-2-carboxylic acid?
(2S,4R)-4-(dimethylamino)-1-prop-2-enoylpyrrolidine-2-carboxylic acid has a molecular weight of 212.25 g/mol, XLogP of -0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(dimethylamino)-1-prop-2-enoylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 69321397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).