(2S,3S)-1-prop-2-enoyl-3-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid

C16H16F3NO4 — CID 146568370

IUPAC(2S,3S)-1-prop-2-enoyl-3-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid
SMILESC=CC(=O)N1CC[C@H](OCc2cccc(C(F)(F)F)c2)[C@H]1C(=O)O
InChIInChI=1S/C16H16F3NO4/c1-2-13(21)20-7-6-12(14(20)15(22)23)24-9-10-4-3-5-11(8-10)16(17,18)19/h2-5,8,12,14H,1,6-7,9H2,(H,22,23)/t12-,14-/m0/s1
InChIKeyDETAILHLTCIFKI-JSGCOSHPSA-N
MW343.30 g/mol
LogP2.46
Rot. Bonds5

About (2S,3S)-1-prop-2-enoyl-3-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid

(2S,3S)-1-prop-2-enoyl-3-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid (PubChem CID 146568370) has the molecular formula C16H16F3NO4 and a molecular weight of 343.30 g/mol. Its IUPAC name is (2S,3S)-1-prop-2-enoyl-3-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-prop-2-enoyl-3-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid
PubChem CID146568370
Molecular FormulaC16H16F3NO4
Molecular Weight343.30 g/mol
Exact Mass343.10
IUPAC Name(2S,3S)-1-prop-2-enoyl-3-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid
SMILESC=CC(=O)N1CC[C@H](OCc2cccc(C(F)(F)F)c2)[C@H]1C(=O)O
InChIInChI=1S/C16H16F3NO4/c1-2-13(21)20-7-6-12(14(20)15(22)23)24-9-10-4-3-5-11(8-10)16(17,18)19/h2-5,8,12,14H,1,6-7,9H2,(H,22,23)/t12-,14-/m0/s1
InChIKeyDETAILHLTCIFKI-JSGCOSHPSA-N
XLogP2.46
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 52.46
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

methyl (2S,4R)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylate
CID 146568330
3-phenylmethoxypyrrolidine-1,2-dicarboxylic acid
CID 175801457
1H-pyrazole;1-[3-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 166101058
1-[(3R,4R)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-3-carbonitrile
CID 166100734
(2S,3S,4S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid
CID 118161519
(2S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid
CID 118161520
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylmethoxypyrrolidine-2-carboxylic acid
CID 21290216
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylmethoxypyrrolidine-2-carboxylic acid
CID 22840073
1-[(3S,4R)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 167541464
(1Z)-1-[[(4S)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]methylidene]pyrazol-1-ium-4-carbonitrile
CID 166100819
2-methoxy-1-[(3R)-3-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone
CID 93223657
2-methoxy-1-[(3S)-3-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone
CID 93223656

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-prop-2-enoyl-3-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S)-1-prop-2-enoyl-3-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid (CID 146568370) is (2S,3S)-1-prop-2-enoyl-3-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-prop-2-enoyl-3-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S)-1-prop-2-enoyl-3-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid is C=CC(=O)N1CC[C@H](OCc2cccc(C(F)(F)F)c2)[C@H]1C(=O)O.
What is the InChIKey of (2S,3S)-1-prop-2-enoyl-3-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid?
The InChIKey is DETAILHLTCIFKI-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H16F3NO4/c1-2-13(21)20-7-6-12(14(20)15(22)23)24-9-10-4-3-5-11(8-10)16(17,18)19/h2-5,8,12,14H,1,6-7,9H2,(H,22,23)/t12-,14-/m0/s1.
What are the key properties of (2S,3S)-1-prop-2-enoyl-3-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid?
(2S,3S)-1-prop-2-enoyl-3-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid has a molecular weight of 343.30 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-prop-2-enoyl-3-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 146568370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).