3-prop-2-enoxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylic acid

C18H20F3N3O5 — CID 77190361

IUPAC3-prop-2-enoxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylic acid
SMILESC=CCOC1CN(C(=O)O)CC1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H20F3N3O5/c1-2-6-29-14-10-24(17(27)28)9-13(14)23-15(25)8-22-16(26)11-4-3-5-12(7-11)18(19,20)21/h2-5,7,13-14H,1,6,8-10H2,(H,22,26)(H,23,25)(H,27,28)
InChIKeyPVIGRNGIWINSPR-UHFFFAOYSA-N
MW415.37 g/mol
LogP1.48
Rot. Bonds7

About 3-prop-2-enoxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylic acid

3-prop-2-enoxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 77190361) has the molecular formula C18H20F3N3O5 and a molecular weight of 415.37 g/mol. Its IUPAC name is 3-prop-2-enoxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-prop-2-enoxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylic acid
PubChem CID77190361
Molecular FormulaC18H20F3N3O5
Molecular Weight415.37 g/mol
Exact Mass415.14
IUPAC Name3-prop-2-enoxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylic acid
SMILESC=CCOC1CN(C(=O)O)CC1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H20F3N3O5/c1-2-6-29-14-10-24(17(27)28)9-13(14)23-15(25)8-22-16(26)11-4-3-5-12(7-11)18(19,20)21/h2-5,7,13-14H,1,6,8-10H2,(H,22,26)(H,23,25)(H,27,28)
InChIKeyPVIGRNGIWINSPR-UHFFFAOYSA-N
XLogP1.48
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[(3S,4R)-1-(oxan-4-yl)-4-prop-2-enoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 67005103
N-[2-[[1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)piperidin-4-yl]-4-prop-2-enoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 76618916
tert-butyl (3S,4S)-3-hydroxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylate
CID 59556090
N-[2-[[(1S,2S)-2-aminocyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 24801692
N-[2-oxo-2-[[(1R,2S)-2-[(4-phenylbenzenecarbothioyl)amino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 87590841
N-[2-[[(3S,4S)-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 59556091
N-[2-(azetidin-3-ylamino)-2-oxoethyl]-3-(trifluoromethyl)benzamide;hydrochloride
CID 66750350
N-[2-[(4-but-2-ynoxy-1-cyclohexylpyrrolidin-3-yl)amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 77190320
N-[2-[[1-(4-hydroxy-4-phenylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69365279
N-[2-[[(1S,2R)-2-[(4-chlorobenzoyl)amino]cyclopentyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10139931
N-[2-[[(1S,2S)-2-[(4-iodobenzoyl)amino]cyclopentyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 142158591
N-[2-[[1-cyclohexyl-4-(pyridin-3-ylmethoxy)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 67288924

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enoxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-prop-2-enoxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylic acid (CID 77190361) is 3-prop-2-enoxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-prop-2-enoxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-prop-2-enoxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylic acid is C=CCOC1CN(C(=O)O)CC1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-prop-2-enoxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylic acid?
The InChIKey is PVIGRNGIWINSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O5/c1-2-6-29-14-10-24(17(27)28)9-13(14)23-15(25)8-22-16(26)11-4-3-5-12(7-11)18(19,20)21/h2-5,7,13-14H,1,6,8-10H2,(H,22,26)(H,23,25)(H,27,28).
What are the key properties of 3-prop-2-enoxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylic acid?
3-prop-2-enoxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 415.37 g/mol, XLogP of 1.48, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enoxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 77190361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).