3-methyl-1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]pyrrolidine-3-carboxylic acid

C12H20N2O3 — CID 63148068

IUPAC3-methyl-1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]pyrrolidine-3-carboxylic acid
SMILESC=CCNC(=O)C(C)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C12H20N2O3/c1-4-6-13-10(15)9(2)14-7-5-12(3,8-14)11(16)17/h4,9H,1,5-8H2,2-3H3,(H,13,15)(H,16,17)
InChIKeyOQNJMOJVHDNBMF-UHFFFAOYSA-N
MW240.30 g/mol
LogP0.47
Rot. Bonds5

About 3-methyl-1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]pyrrolidine-3-carboxylic acid

3-methyl-1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]pyrrolidine-3-carboxylic acid (PubChem CID 63148068) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 3-methyl-1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]pyrrolidine-3-carboxylic acid
PubChem CID63148068
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name3-methyl-1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]pyrrolidine-3-carboxylic acid
SMILESC=CCNC(=O)C(C)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C12H20N2O3/c1-4-6-13-10(15)9(2)14-7-5-12(3,8-14)11(16)17/h4,9H,1,5-8H2,2-3H3,(H,13,15)(H,16,17)
InChIKeyOQNJMOJVHDNBMF-UHFFFAOYSA-N
XLogP0.47
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-Oxo-2-(prop-2-enylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55227258
1-[2-(Butan-2-ylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708392
1-[1-(Ethylamino)-1-oxopropan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708908
1-[2-(Butan-2-ylamino)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709252
1-[1-Oxo-1-(propylamino)propan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709288
1-[1-Oxo-1-(prop-2-enylamino)propan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709630
1-[2-Oxo-2-(propan-2-ylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709634
1-[1-(Butylamino)-1-oxopropan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709815
1-[1-(Butan-2-ylamino)-1-oxopropan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710193
1-[1-Oxo-1-(propan-2-ylamino)propan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710370
1-[2-(Propan-2-ylamino)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710516
1-[2-(Prop-2-enylamino)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 79278023

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]pyrrolidine-3-carboxylic acid (CID 63148068) is 3-methyl-1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]pyrrolidine-3-carboxylic acid is C=CCNC(=O)C(C)N1CCC(C)(C(=O)O)C1.
What is the InChIKey of 3-methyl-1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is OQNJMOJVHDNBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-4-6-13-10(15)9(2)14-7-5-12(3,8-14)11(16)17/h4,9H,1,5-8H2,2-3H3,(H,13,15)(H,16,17).
What are the key properties of 3-methyl-1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 240.30 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63148068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).