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

C18H23NO5 — CID 126794452

IUPAC4-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]morpholine-2-carboxylic acid
SMILESCCC(C)Oc1ccccc1C=CC(=O)N1CCOC(C(=O)O)C1
InChIInChI=1S/C18H23NO5/c1-3-13(2)24-15-7-5-4-6-14(15)8-9-17(20)19-10-11-23-16(12-19)18(21)22/h4-9,13,16H,3,10-12H2,1-2H3,(H,21,22)
InChIKeyKYJQPWOSAQRSFS-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.19
Rot. Bonds6

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

4-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]morpholine-2-carboxylic acid (PubChem CID 126794452) 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-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]morpholine-2-carboxylic acid
PubChem CID126794452
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name4-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]morpholine-2-carboxylic acid
SMILESCCC(C)Oc1ccccc1C=CC(=O)N1CCOC(C(=O)O)C1
InChIInChI=1S/C18H23NO5/c1-3-13(2)24-15-7-5-4-6-14(15)8-9-17(20)19-10-11-23-16(12-19)18(21)22/h4-9,13,16H,3,10-12H2,1-2H3,(H,21,22)
InChIKeyKYJQPWOSAQRSFS-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

1-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 126770036
4-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]morpholine-2-carboxamide
CID 78905990
4-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 126772311
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-butan-2-yloxyphenyl)prop-2-en-1-one
CID 126784156
4-[3-(2-fluorophenyl)prop-2-enoyl]morpholine-2-carboxylic acid
CID 76918600
(2S)-4-[(2R)-2-(2-methylphenoxy)butanoyl]morpholine-2-carboxylic acid
CID 125148922
2-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]morpholin-2-yl]acetic acid
CID 75374480
(E)-1-[2-(hydroxymethyl)morpholin-4-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 81208224
4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]morpholine-2-carboxylic acid
CID 126786570
4-[2-(2-methoxyphenoxy)propylcarbamoyl]morpholine-2-carboxylic acid
CID 139013682
(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-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 126771752

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]morpholine-2-carboxylic acid?
The IUPAC name of 4-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]morpholine-2-carboxylic acid (CID 126794452) is 4-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]morpholine-2-carboxylic acid.
What is the SMILES notation for 4-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]morpholine-2-carboxylic acid?
The canonical SMILES for 4-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]morpholine-2-carboxylic acid is CCC(C)Oc1ccccc1C=CC(=O)N1CCOC(C(=O)O)C1.
What is the InChIKey of 4-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]morpholine-2-carboxylic acid?
The InChIKey is KYJQPWOSAQRSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c1-3-13(2)24-15-7-5-4-6-14(15)8-9-17(20)19-10-11-23-16(12-19)18(21)22/h4-9,13,16H,3,10-12H2,1-2H3,(H,21,22).
What are the key properties of 4-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]morpholine-2-carboxylic acid?
4-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]morpholine-2-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-2-carboxylic acid is sourced from PubChem (CID 126794452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).