4-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]morpholine-3-carboxylic acid

C18H23NO5 — CID 126772311

IUPAC4-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]morpholine-3-carboxylic acid
SMILESCCC(C)Oc1ccccc1C=CC(=O)N1CCOCC1C(=O)O
InChIInChI=1S/C18H23NO5/c1-3-13(2)24-16-7-5-4-6-14(16)8-9-17(20)19-10-11-23-12-15(19)18(21)22/h4-9,13,15H,3,10-12H2,1-2H3,(H,21,22)
InChIKeyUQSKPMGNYYSEOS-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.19
Rot. Bonds6

About 4-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]morpholine-3-carboxylic acid

4-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]morpholine-3-carboxylic acid (PubChem CID 126772311) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is 4-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]morpholine-3-carboxylic acid
PubChem CID126772311
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name4-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]morpholine-3-carboxylic acid
SMILESCCC(C)Oc1ccccc1C=CC(=O)N1CCOCC1C(=O)O
InChIInChI=1S/C18H23NO5/c1-3-13(2)24-16-7-5-4-6-14(16)8-9-17(20)19-10-11-23-12-15(19)18(21)22/h4-9,13,15H,3,10-12H2,1-2H3,(H,21,22)
InChIKeyUQSKPMGNYYSEOS-UHFFFAOYSA-N
XLogP2.19
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2-ethoxyphenyl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 126784174
4-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]morpholine-2-carboxylic acid
CID 126794452
(3R)-4-[(E)-3-(2-fluorophenyl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 124513575
1-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 126770036
4-[3-(2,4-dimethylphenyl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 77073589
(E)-3-[2-[(2R)-butan-2-yl]oxyphenyl]-1-(1,1-dioxo-1,2-thiazolidin-2-yl)prop-2-en-1-one
CID 95763769
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-butan-2-yloxyphenyl)prop-2-en-1-one
CID 126784156
(3S)-4-[(Z)-3-(furan-2-yl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 129407884
4-[3-(furan-2-yl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 77073562
4-[3-(4-bromophenyl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 77073541
(3S)-4-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 129407880
(2S)-1-[3-[2-[(E)-2-phenylethenyl]phenoxy]butanoyl]pyrrolidine-2-carboxylic acid
CID 67863216

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]morpholine-3-carboxylic acid?
The IUPAC name of 4-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]morpholine-3-carboxylic acid (CID 126772311) is 4-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]morpholine-3-carboxylic acid.
What is the SMILES notation for 4-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]morpholine-3-carboxylic acid?
The canonical SMILES for 4-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]morpholine-3-carboxylic acid is CCC(C)Oc1ccccc1C=CC(=O)N1CCOCC1C(=O)O.
What is the InChIKey of 4-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]morpholine-3-carboxylic acid?
The InChIKey is UQSKPMGNYYSEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c1-3-13(2)24-16-7-5-4-6-14(16)8-9-17(20)19-10-11-23-12-15(19)18(21)22/h4-9,13,15H,3,10-12H2,1-2H3,(H,21,22).
What are the key properties of 4-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]morpholine-3-carboxylic acid?
4-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]morpholine-3-carboxylic acid has a molecular weight of 333.38 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 126772311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).