(3S)-4-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]morpholine-3-carboxylic acid

C14H14ClNO4 — CID 129407880

IUPAC(3S)-4-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]morpholine-3-carboxylic acid
SMILESO=C(O)[C@@H]1COCCN1C(=O)/C=C\c1ccc(Cl)cc1
InChIInChI=1S/C14H14ClNO4/c15-11-4-1-10(2-5-11)3-6-13(17)16-7-8-20-9-12(16)14(18)19/h1-6,12H,7-9H2,(H,18,19)/b6-3-/t12-/m0/s1
InChIKeyKRLIEZDWUQKRCJ-RYBZSIHZSA-N
MW295.72 g/mol
LogP1.67
Rot. Bonds3

About (3S)-4-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]morpholine-3-carboxylic acid

(3S)-4-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]morpholine-3-carboxylic acid (PubChem CID 129407880) has the molecular formula C14H14ClNO4 and a molecular weight of 295.72 g/mol. Its IUPAC name is (3S)-4-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]morpholine-3-carboxylic acid
PubChem CID129407880
Molecular FormulaC14H14ClNO4
Molecular Weight295.72 g/mol
Exact Mass295.06
IUPAC Name(3S)-4-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]morpholine-3-carboxylic acid
SMILESO=C(O)[C@@H]1COCCN1C(=O)/C=C\c1ccc(Cl)cc1
InChIInChI=1S/C14H14ClNO4/c15-11-4-1-10(2-5-11)3-6-13(17)16-7-8-20-9-12(16)14(18)19/h1-6,12H,7-9H2,(H,18,19)/b6-3-/t12-/m0/s1
InChIKeyKRLIEZDWUQKRCJ-RYBZSIHZSA-N
XLogP1.67
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.72
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-bromophenyl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 77073541
1-[3-(4-chlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 57367922
4-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 126795330
(3S)-4-[(E)-3-pyridin-3-ylprop-2-enoyl]morpholine-3-carboxylic acid
CID 124513568
(3R)-4-[(E)-3-(2-fluorophenyl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 124513575
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
(3S)-4-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 124513672
4-[3-(2,4-dimethylphenyl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 77073589
(3R)-4-[2-(4-chlorophenoxy)acetyl]morpholine-3-carboxylic acid
CID 124513443
4-[3-(3-cyclopentyloxyphenyl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 126792204
(3S)-4-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 124513546

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]morpholine-3-carboxylic acid?
The IUPAC name of (3S)-4-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]morpholine-3-carboxylic acid (CID 129407880) is (3S)-4-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]morpholine-3-carboxylic acid.
What is the SMILES notation for (3S)-4-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]morpholine-3-carboxylic acid?
The canonical SMILES for (3S)-4-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]morpholine-3-carboxylic acid is O=C(O)[C@@H]1COCCN1C(=O)/C=C\c1ccc(Cl)cc1.
What is the InChIKey of (3S)-4-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]morpholine-3-carboxylic acid?
The InChIKey is KRLIEZDWUQKRCJ-RYBZSIHZSA-N. The full InChI is InChI=1S/C14H14ClNO4/c15-11-4-1-10(2-5-11)3-6-13(17)16-7-8-20-9-12(16)14(18)19/h1-6,12H,7-9H2,(H,18,19)/b6-3-/t12-/m0/s1.
What are the key properties of (3S)-4-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]morpholine-3-carboxylic acid?
(3S)-4-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]morpholine-3-carboxylic acid has a molecular weight of 295.72 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 129407880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).