(2S)-3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2-(2,2,2-trifluoroethylamino)propanoic acid

C14H17F3N2O2 — CID 145304917

IUPAC(2S)-3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2-(2,2,2-trifluoroethylamino)propanoic acid
SMILESC=Cc1[nH]cc(C[C@H](NCC(F)(F)F)C(=O)O)c1/C=C\C
InChIInChI=1S/C14H17F3N2O2/c1-3-5-10-9(7-18-11(10)4-2)6-12(13(20)21)19-8-14(15,16)17/h3-5,7,12,18-19H,2,6,8H2,1H3,(H,20,21)/b5-3-/t12-/m0/s1
InChIKeyWURRBNOPEAWINM-FHMRSRPSSA-N
MW302.30 g/mol
LogP2.84
Rot. Bonds7

About (2S)-3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2-(2,2,2-trifluoroethylamino)propanoic acid

(2S)-3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2-(2,2,2-trifluoroethylamino)propanoic acid (PubChem CID 145304917) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is (2S)-3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2-(2,2,2-trifluoroethylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2-(2,2,2-trifluoroethylamino)propanoic acid
PubChem CID145304917
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Name(2S)-3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2-(2,2,2-trifluoroethylamino)propanoic acid
SMILESC=Cc1[nH]cc(C[C@H](NCC(F)(F)F)C(=O)O)c1/C=C\C
InChIInChI=1S/C14H17F3N2O2/c1-3-5-10-9(7-18-11(10)4-2)6-12(13(20)21)19-8-14(15,16)17/h3-5,7,12,18-19H,2,6,8H2,1H3,(H,20,21)/b5-3-/t12-/m0/s1
InChIKeyWURRBNOPEAWINM-FHMRSRPSSA-N
XLogP2.84
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3-[4-[(E)-2-hydroxyprop-1-enyl]-5-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2-methylpropanoic acid
CID 142107049
3-fluoro-2-(2,2,2-trifluoroethylamino)propanoic acid
CID 174624224
(2S)-2-[[3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2-(prop-2-enoylamino)propanoyl]amino]-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-3-phenylpropanamide
CID 145181522
4-[[(2S)-1-amino-3-[5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 170255888
2,3-bis(ethenyl)-4-ethyl-1H-pyrrole
CID 142984451
3-[5-amino-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2-methylpropanamide;ethane
CID 143620985
N-[2-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 142855861
(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxyamino]propanoic acid
CID 129192457
2-amino-5-[[1-[2-(dimethylamino)-2-oxoethoxy]-1-oxo-3-(4-prop-1-enyl-5-prop-1-en-2-yl-1H-pyrrol-3-yl)propan-2-yl]amino]-5-oxopentanoic acid
CID 123206576
(2S)-2-(2,2,2-trifluoroethylamino)pentanedioic acid
CID 118468848
ethyl 4-phenyl-2-(2,2,2-trifluoroethylamino)butanoate
CID 62879401
(2S)-3-(5,6-difluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 86643510

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2-(2,2,2-trifluoroethylamino)propanoic acid?
The IUPAC name of (2S)-3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2-(2,2,2-trifluoroethylamino)propanoic acid (CID 145304917) is (2S)-3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2-(2,2,2-trifluoroethylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2-(2,2,2-trifluoroethylamino)propanoic acid?
The canonical SMILES for (2S)-3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2-(2,2,2-trifluoroethylamino)propanoic acid is C=Cc1[nH]cc(C[C@H](NCC(F)(F)F)C(=O)O)c1/C=C\C.
What is the InChIKey of (2S)-3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2-(2,2,2-trifluoroethylamino)propanoic acid?
The InChIKey is WURRBNOPEAWINM-FHMRSRPSSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c1-3-5-10-9(7-18-11(10)4-2)6-12(13(20)21)19-8-14(15,16)17/h3-5,7,12,18-19H,2,6,8H2,1H3,(H,20,21)/b5-3-/t12-/m0/s1.
What are the key properties of (2S)-3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2-(2,2,2-trifluoroethylamino)propanoic acid?
(2S)-3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2-(2,2,2-trifluoroethylamino)propanoic acid has a molecular weight of 302.30 g/mol, XLogP of 2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2-(2,2,2-trifluoroethylamino)propanoic acid is sourced from PubChem (CID 145304917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).