(E)-4-phenyl-2-pyrrolidin-1-ylbut-3-enoic acid

C14H17NO2 — CID 102378815

IUPAC(E)-4-phenyl-2-pyrrolidin-1-ylbut-3-enoic acid
SMILESO=C(O)C(/C=C/c1ccccc1)N1CCCC1
InChIInChI=1S/C14H17NO2/c16-14(17)13(15-10-4-5-11-15)9-8-12-6-2-1-3-7-12/h1-3,6-9,13H,4-5,10-11H2,(H,16,17)/b9-8+
InChIKeyZFMMZHANSYPTBZ-CMDGGOBGSA-N
MW231.30 g/mol
LogP2.25
Rot. Bonds4

About (E)-4-phenyl-2-pyrrolidin-1-ylbut-3-enoic acid

(E)-4-phenyl-2-pyrrolidin-1-ylbut-3-enoic acid (PubChem CID 102378815) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is (E)-4-phenyl-2-pyrrolidin-1-ylbut-3-enoic acid.

Molecular Properties

Compound Name(E)-4-phenyl-2-pyrrolidin-1-ylbut-3-enoic acid
PubChem CID102378815
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name(E)-4-phenyl-2-pyrrolidin-1-ylbut-3-enoic acid
SMILESO=C(O)C(/C=C/c1ccccc1)N1CCCC1
InChIInChI=1S/C14H17NO2/c16-14(17)13(15-10-4-5-11-15)9-8-12-6-2-1-3-7-12/h1-3,6-9,13H,4-5,10-11H2,(H,16,17)/b9-8+
InChIKeyZFMMZHANSYPTBZ-CMDGGOBGSA-N
XLogP2.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-morpholin-4-yl-4-phenylbut-3-enoic acid
CID 57367845
(E,2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-phenylbut-3-enoic acid
CID 7146137
2-(2-oxoazetidin-1-yl)-4-phenylbut-3-enoic acid
CID 70098226
(E)-2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-phenylbut-3-enoic acid
CID 10177259
(2S)-1-(1-carboxy-3-phenylprop-2-enyl)pyrrolidine-2-carboxylic acid
CID 90960335
(Z)-2-(azepan-1-yl)-4-phenylbut-3-en-1-amine
CID 82041768
1-[(E)-2-phenylethenyl]azepane
CID 146169339
(Z,5R)-1,5-diphenyl-5-piperidin-1-ylpent-1-en-3-one
CID 92522992
(2R)-2,4-diphenylbut-3-enoic acid
CID 3246496
2-ethenyl-4-phenylbut-3-enoic acid
CID 54369219
2-hydroxy-3-(2-phenylethenyl)butanedioic acid
CID 67880957
4-phenyl-1-pyrrolidin-1-ylbut-3-ene-1,2-dione
CID 57310756

Frequently Asked Questions

What is the IUPAC name of (E)-4-phenyl-2-pyrrolidin-1-ylbut-3-enoic acid?
The IUPAC name of (E)-4-phenyl-2-pyrrolidin-1-ylbut-3-enoic acid (CID 102378815) is (E)-4-phenyl-2-pyrrolidin-1-ylbut-3-enoic acid.
What is the SMILES notation for (E)-4-phenyl-2-pyrrolidin-1-ylbut-3-enoic acid?
The canonical SMILES for (E)-4-phenyl-2-pyrrolidin-1-ylbut-3-enoic acid is O=C(O)C(/C=C/c1ccccc1)N1CCCC1.
What is the InChIKey of (E)-4-phenyl-2-pyrrolidin-1-ylbut-3-enoic acid?
The InChIKey is ZFMMZHANSYPTBZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H17NO2/c16-14(17)13(15-10-4-5-11-15)9-8-12-6-2-1-3-7-12/h1-3,6-9,13H,4-5,10-11H2,(H,16,17)/b9-8+.
What are the key properties of (E)-4-phenyl-2-pyrrolidin-1-ylbut-3-enoic acid?
(E)-4-phenyl-2-pyrrolidin-1-ylbut-3-enoic acid has a molecular weight of 231.30 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-phenyl-2-pyrrolidin-1-ylbut-3-enoic acid is sourced from PubChem (CID 102378815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).