(3S)-4-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]morpholine-3-carboxylic acid

C12H15N3O4 — CID 124513672

IUPAC(3S)-4-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]morpholine-3-carboxylic acid
SMILESCn1nccc1/C=C/C(=O)N1CCOC[C@H]1C(=O)O
InChIInChI=1S/C12H15N3O4/c1-14-9(4-5-13-14)2-3-11(16)15-6-7-19-8-10(15)12(17)18/h2-5,10H,6-8H2,1H3,(H,17,18)/b3-2+/t10-/m0/s1
InChIKeyNAJZCKKHMLTGJP-PBKGFPTLSA-N
MW265.27 g/mol
LogP-0.25
Rot. Bonds3

About (3S)-4-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]morpholine-3-carboxylic acid

(3S)-4-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]morpholine-3-carboxylic acid (PubChem CID 124513672) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is (3S)-4-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]morpholine-3-carboxylic acid
PubChem CID124513672
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name(3S)-4-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]morpholine-3-carboxylic acid
SMILESCn1nccc1/C=C/C(=O)N1CCOC[C@H]1C(=O)O
InChIInChI=1S/C12H15N3O4/c1-14-9(4-5-13-14)2-3-11(16)15-6-7-19-8-10(15)12(17)18/h2-5,10H,6-8H2,1H3,(H,17,18)/b3-2+/t10-/m0/s1
InChIKeyNAJZCKKHMLTGJP-PBKGFPTLSA-N
XLogP-0.25
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-4-[(E)-3-pyridin-3-ylprop-2-enoyl]morpholine-3-carboxylic acid
CID 124513568
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
(3R)-4-[(E)-3-(2-fluorophenyl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 124513575
4-[3-(2,4-dimethylphenyl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 77073589
(3S)-4-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 124513546
4-[3-(furan-2-yl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 77073562
(3S)-4-[(Z)-3-(furan-2-yl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 129407884
4-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 126795330
1-[3-(2-methylpyrazol-3-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 126769945
4-[3-(2-ethoxyphenyl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 126784174
1-(3-hydroxypyrrolidin-1-yl)-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 76977640

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]morpholine-3-carboxylic acid?
The IUPAC name of (3S)-4-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]morpholine-3-carboxylic acid (CID 124513672) is (3S)-4-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]morpholine-3-carboxylic acid.
What is the SMILES notation for (3S)-4-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]morpholine-3-carboxylic acid?
The canonical SMILES for (3S)-4-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]morpholine-3-carboxylic acid is Cn1nccc1/C=C/C(=O)N1CCOC[C@H]1C(=O)O.
What is the InChIKey of (3S)-4-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]morpholine-3-carboxylic acid?
The InChIKey is NAJZCKKHMLTGJP-PBKGFPTLSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-14-9(4-5-13-14)2-3-11(16)15-6-7-19-8-10(15)12(17)18/h2-5,10H,6-8H2,1H3,(H,17,18)/b3-2+/t10-/m0/s1.
What are the key properties of (3S)-4-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]morpholine-3-carboxylic acid?
(3S)-4-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]morpholine-3-carboxylic acid has a molecular weight of 265.27 g/mol, XLogP of -0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 124513672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).