(3S,4S)-1-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H19F3N2O3 — CID 120953930

IUPAC(3S,4S)-1-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESC=CCN(CC=C)C(=O)CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C14H19F3N2O3/c1-3-5-19(6-4-2)12(20)9-18-7-10(13(21)22)11(8-18)14(15,16)17/h3-4,10-11H,1-2,5-9H2,(H,21,22)/t10-,11-/m1/s1
InChIKeyBHUPOGLVDOWQFO-GHMZBOCLSA-N
MW320.31 g/mol
LogP1.38
Rot. Bonds7

About (3S,4S)-1-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120953930) has the molecular formula C14H19F3N2O3 and a molecular weight of 320.31 g/mol. Its IUPAC name is (3S,4S)-1-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120953930
Molecular FormulaC14H19F3N2O3
Molecular Weight320.31 g/mol
Exact Mass320.13
IUPAC Name(3S,4S)-1-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESC=CCN(CC=C)C(=O)CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C14H19F3N2O3/c1-3-5-19(6-4-2)12(20)9-18-7-10(13(21)22)11(8-18)14(15,16)17/h3-4,10-11H,1-2,5-9H2,(H,21,22)/t10-,11-/m1/s1
InChIKeyBHUPOGLVDOWQFO-GHMZBOCLSA-N
XLogP1.38
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,4S)-1-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-Oxo-2-(prop-2-enylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55227258
1-[2-(Prop-2-enylamino)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 79278023
(3S,4S)-1-[2-(diethylamino)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950112
(3S,4S)-1-[2-[acetyl(methyl)amino]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950275
(3S,4S)-1-[(2R)-2-(dimethylamino)-3-methylbutanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950568
(3S,4S)-1-[(2S)-2-(dimethylamino)-3-methylbutanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950777
(3S,4S)-1-[2-(dimethylamino)-3-methylbutanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950966
(3S,4S)-1-[2-(diethylamino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950970
(3S,4S)-4-(trifluoromethyl)-1-[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 120951375
(3S,4S)-1-[2-[methyl(propyl)amino]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951448
(3S,4S)-1-[2-[di(propan-2-yl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953688
(3S,4S)-1-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120953929

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120953930) is (3S,4S)-1-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is C=CCN(CC=C)C(=O)CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BHUPOGLVDOWQFO-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H19F3N2O3/c1-3-5-19(6-4-2)12(20)9-18-7-10(13(21)22)11(8-18)14(15,16)17/h3-4,10-11H,1-2,5-9H2,(H,21,22)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 320.31 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120953930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).