(2S)-1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid

C14H14FNO3 — CID 92919828

IUPAC(2S)-1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)/C=C/c1ccccc1F
InChIInChI=1S/C14H14FNO3/c15-11-5-2-1-4-10(11)7-8-13(17)16-9-3-6-12(16)14(18)19/h1-2,4-5,7-8,12H,3,6,9H2,(H,18,19)/b8-7+/t12-/m0/s1
InChIKeyNLRZFCYMJGHAAI-GUOLPTJISA-N
MW263.27 g/mol
LogP1.91
Rot. Bonds3

About (2S)-1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid (PubChem CID 92919828) has the molecular formula C14H14FNO3 and a molecular weight of 263.27 g/mol. Its IUPAC name is (2S)-1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
PubChem CID92919828
Molecular FormulaC14H14FNO3
Molecular Weight263.27 g/mol
Exact Mass263.10
IUPAC Name(2S)-1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)/C=C/c1ccccc1F
InChIInChI=1S/C14H14FNO3/c15-11-5-2-1-4-10(11)7-8-13(17)16-9-3-6-12(16)14(18)19/h1-2,4-5,7-8,12H,3,6,9H2,(H,18,19)/b8-7+/t12-/m0/s1
InChIKeyNLRZFCYMJGHAAI-GUOLPTJISA-N
XLogP1.91
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43239448
1-[3-(2-fluorophenyl)prop-2-enoyl]-N-methylpiperidine-2-carboxamide
CID 71897283
1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 43239931
(3R)-4-[(E)-3-(2-fluorophenyl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 124513575
(2S)-1-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 92924484
(4R)-3-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
CID 93310303
2-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-2-yl]acetic acid
CID 61009540
1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43091913
(E)-3-(2-fluorophenyl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 42919837
(2R)-1-[3-(2,5-dichlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 79035391
1-(3-thiophen-2-ylprop-2-enoyl)azepane-2-carboxylic acid
CID 77047168
1-[3-(4-chlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 57367922

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid (CID 92919828) is (2S)-1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)/C=C/c1ccccc1F.
What is the InChIKey of (2S)-1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NLRZFCYMJGHAAI-GUOLPTJISA-N. The full InChI is InChI=1S/C14H14FNO3/c15-11-5-2-1-4-10(11)7-8-13(17)16-9-3-6-12(16)14(18)19/h1-2,4-5,7-8,12H,3,6,9H2,(H,18,19)/b8-7+/t12-/m0/s1.
What are the key properties of (2S)-1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 263.27 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 92919828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).