(2S)-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]pyrrolidine-2-carboxylic acid

C15H19NO4 — CID 140581488

IUPAC(2S)-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(/C=C/CN2CCC[C@H]2C(=O)O)ccc1O
InChIInChI=1S/C15H19NO4/c1-20-14-10-11(6-7-13(14)17)4-2-8-16-9-3-5-12(16)15(18)19/h2,4,6-7,10,12,17H,3,5,8-9H2,1H3,(H,18,19)/b4-2+/t12-/m0/s1
InChIKeyTUNIXFNHWDGVEV-KMOQFTEPSA-N
MW277.32 g/mol
LogP1.96
Rot. Bonds5

About (2S)-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]pyrrolidine-2-carboxylic acid (PubChem CID 140581488) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is (2S)-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]pyrrolidine-2-carboxylic acid
PubChem CID140581488
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name(2S)-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(/C=C/CN2CCC[C@H]2C(=O)O)ccc1O
InChIInChI=1S/C15H19NO4/c1-20-14-10-11(6-7-13(14)17)4-2-8-16-9-3-5-12(16)15(18)19/h2,4,6-7,10,12,17H,3,5,8-9H2,1H3,(H,18,19)/b4-2+/t12-/m0/s1
InChIKeyTUNIXFNHWDGVEV-KMOQFTEPSA-N
XLogP1.96
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[(E)-3-(3,4-difluorophenyl)prop-2-enyl]pyrrolidine-2-carboxylic acid
CID 122038301
1-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carboxylic acid
CID 43442189
1-[3-[4-hydroxy-3-methoxy-5-(morpholin-4-ylmethyl)phenyl]prop-2-enyl]pyrrolidine-2-carboxylic acid
CID 67933556
1-[(E)-3-(4-fluorophenyl)prop-2-enyl]pyrrolidine-2-carboxylic acid
CID 122036670
S-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]sulfanyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enethioate
CID 122188493
(2S)-1-[(E)-4-methylpent-2-enyl]pyrrolidine-2-carboxylic acid
CID 155262305
N-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]acetamide
CID 169465296
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
[(E)-4-(4-hydroxy-3-methoxyphenyl)but-3-enyl] acetate
CID 23725772
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3998097

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]pyrrolidine-2-carboxylic acid (CID 140581488) is (2S)-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]pyrrolidine-2-carboxylic acid is COc1cc(/C=C/CN2CCC[C@H]2C(=O)O)ccc1O.
What is the InChIKey of (2S)-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]pyrrolidine-2-carboxylic acid?
The InChIKey is TUNIXFNHWDGVEV-KMOQFTEPSA-N. The full InChI is InChI=1S/C15H19NO4/c1-20-14-10-11(6-7-13(14)17)4-2-8-16-9-3-5-12(16)15(18)19/h2,4,6-7,10,12,17H,3,5,8-9H2,1H3,(H,18,19)/b4-2+/t12-/m0/s1.
What are the key properties of (2S)-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]pyrrolidine-2-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140581488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).