1-[3-[4-hydroxy-3-methoxy-5-(morpholin-4-ylmethyl)phenyl]prop-2-enyl]pyrrolidine-2-carboxylic acid

C20H28N2O5 — CID 67933556

IUPAC1-[3-[4-hydroxy-3-methoxy-5-(morpholin-4-ylmethyl)phenyl]prop-2-enyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(C=CCN2CCCC2C(=O)O)cc(CN2CCOCC2)c1O
InChIInChI=1S/C20H28N2O5/c1-26-18-13-15(4-2-6-22-7-3-5-17(22)20(24)25)12-16(19(18)23)14-21-8-10-27-11-9-21/h2,4,12-13,17,23H,3,5-11,14H2,1H3,(H,24,25)
InChIKeyYORPXLDBIVOYGC-UHFFFAOYSA-N
MW376.45 g/mol
LogP1.80
Rot. Bonds7

About 1-[3-[4-hydroxy-3-methoxy-5-(morpholin-4-ylmethyl)phenyl]prop-2-enyl]pyrrolidine-2-carboxylic acid

1-[3-[4-hydroxy-3-methoxy-5-(morpholin-4-ylmethyl)phenyl]prop-2-enyl]pyrrolidine-2-carboxylic acid (PubChem CID 67933556) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is 1-[3-[4-hydroxy-3-methoxy-5-(morpholin-4-ylmethyl)phenyl]prop-2-enyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-[4-hydroxy-3-methoxy-5-(morpholin-4-ylmethyl)phenyl]prop-2-enyl]pyrrolidine-2-carboxylic acid
PubChem CID67933556
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name1-[3-[4-hydroxy-3-methoxy-5-(morpholin-4-ylmethyl)phenyl]prop-2-enyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(C=CCN2CCCC2C(=O)O)cc(CN2CCOCC2)c1O
InChIInChI=1S/C20H28N2O5/c1-26-18-13-15(4-2-6-22-7-3-5-17(22)20(24)25)12-16(19(18)23)14-21-8-10-27-11-9-21/h2,4,12-13,17,23H,3,5-11,14H2,1H3,(H,24,25)
InChIKeyYORPXLDBIVOYGC-UHFFFAOYSA-N
XLogP1.80
TPSA82.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]pyrrolidine-2-carboxylic acid
CID 140581488
2-methoxy-4-methyl-6-(morpholin-4-ylmethyl)phenol
CID 58662167
1-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carboxylic acid
CID 43442189
3-[4-hydroxy-3-methoxy-5-(morpholin-4-ylmethyl)phenyl]-1-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]prop-2-en-1-one;hydrochloride
CID 70393187
(2R)-1-[(E)-3-(3,4-difluorophenyl)prop-2-enyl]pyrrolidine-2-carboxylic acid
CID 122038301
(2E,5E)-2,5-bis[[4-hydroxy-3-methoxy-5-(piperidin-1-ylmethyl)phenyl]methylidene]cyclopentan-1-one
CID 155927722
(1E,6E)-1,7-bis[4-hydroxy-3-methoxy-5-(piperazin-1-ylmethyl)phenyl]hepta-1,6-diene-3,5-dione
CID 16722591
1-[(E)-3-(4-fluorophenyl)prop-2-enyl]pyrrolidine-2-carboxylic acid
CID 122036670
methanol;3-methoxy-4-(morpholin-4-ylmethyl)benzaldehyde
CID 143409868
1-[(2-methoxy-4,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid
CID 3567372
5-[[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 155927721
(2S)-1-[(E)-4-methylpent-2-enyl]pyrrolidine-2-carboxylic acid
CID 155262305

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-hydroxy-3-methoxy-5-(morpholin-4-ylmethyl)phenyl]prop-2-enyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[3-[4-hydroxy-3-methoxy-5-(morpholin-4-ylmethyl)phenyl]prop-2-enyl]pyrrolidine-2-carboxylic acid (CID 67933556) is 1-[3-[4-hydroxy-3-methoxy-5-(morpholin-4-ylmethyl)phenyl]prop-2-enyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-[4-hydroxy-3-methoxy-5-(morpholin-4-ylmethyl)phenyl]prop-2-enyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[3-[4-hydroxy-3-methoxy-5-(morpholin-4-ylmethyl)phenyl]prop-2-enyl]pyrrolidine-2-carboxylic acid is COc1cc(C=CCN2CCCC2C(=O)O)cc(CN2CCOCC2)c1O.
What is the InChIKey of 1-[3-[4-hydroxy-3-methoxy-5-(morpholin-4-ylmethyl)phenyl]prop-2-enyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YORPXLDBIVOYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-26-18-13-15(4-2-6-22-7-3-5-17(22)20(24)25)12-16(19(18)23)14-21-8-10-27-11-9-21/h2,4,12-13,17,23H,3,5-11,14H2,1H3,(H,24,25).
What are the key properties of 1-[3-[4-hydroxy-3-methoxy-5-(morpholin-4-ylmethyl)phenyl]prop-2-enyl]pyrrolidine-2-carboxylic acid?
1-[3-[4-hydroxy-3-methoxy-5-(morpholin-4-ylmethyl)phenyl]prop-2-enyl]pyrrolidine-2-carboxylic acid has a molecular weight of 376.45 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-hydroxy-3-methoxy-5-(morpholin-4-ylmethyl)phenyl]prop-2-enyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67933556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).