(2-chloroquinolin-3-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate

C22H19ClN2O3 — CID 8940852

IUPAC(2-chloroquinolin-3-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
SMILESC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)OCc1cc2ccccc2nc1Cl
InChIInChI=1S/C22H19ClN2O3/c1-15(24-20(26)12-11-16-7-3-2-4-8-16)22(27)28-14-18-13-17-9-5-6-10-19(17)25-21(18)23/h2-13,15H,14H2,1H3,(H,24,26)/b12-11+/t15-/m0/s1
InChIKeyMJSLAYOOUPFEHU-RUMSDORHSA-N
MW394.86 g/mol
LogP4.15
Rot. Bonds6

About (2-chloroquinolin-3-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate

(2-chloroquinolin-3-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate (PubChem CID 8940852) has the molecular formula C22H19ClN2O3 and a molecular weight of 394.86 g/mol. Its IUPAC name is (2-chloroquinolin-3-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Name(2-chloroquinolin-3-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
PubChem CID8940852
Molecular FormulaC22H19ClN2O3
Molecular Weight394.86 g/mol
Exact Mass394.11
IUPAC Name(2-chloroquinolin-3-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
SMILESC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)OCc1cc2ccccc2nc1Cl
InChIInChI=1S/C22H19ClN2O3/c1-15(24-20(26)12-11-16-7-3-2-4-8-16)22(27)28-14-18-13-17-9-5-6-10-19(17)25-21(18)23/h2-13,15H,14H2,1H3,(H,24,26)/b12-11+/t15-/m0/s1
InChIKeyMJSLAYOOUPFEHU-RUMSDORHSA-N
XLogP4.15
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 8939762
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 8940804
(4-chlorophenyl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7573559
[2-(3-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 8939927
(2-chloroquinolin-3-yl)methyl (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 9456507
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 8940535
(2-chloroquinolin-3-yl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 40751210
2-chloro-3-(1-phenylethoxymethyl)quinoline
CID 60921717
diethyl 2-(3-phenylprop-2-enoylamino)propanedioate
CID 141472099
(2-chloroquinolin-3-yl)methyl 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 8507914
N-methyl-2-(3-phenylprop-2-enoylamino)propanamide
CID 75266241
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
CID 71953049

Frequently Asked Questions

What is the IUPAC name of (2-chloroquinolin-3-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate?
The IUPAC name of (2-chloroquinolin-3-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate (CID 8940852) is (2-chloroquinolin-3-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate.
What is the SMILES notation for (2-chloroquinolin-3-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate?
The canonical SMILES for (2-chloroquinolin-3-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate is C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)OCc1cc2ccccc2nc1Cl.
What is the InChIKey of (2-chloroquinolin-3-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate?
The InChIKey is MJSLAYOOUPFEHU-RUMSDORHSA-N. The full InChI is InChI=1S/C22H19ClN2O3/c1-15(24-20(26)12-11-16-7-3-2-4-8-16)22(27)28-14-18-13-17-9-5-6-10-19(17)25-21(18)23/h2-13,15H,14H2,1H3,(H,24,26)/b12-11+/t15-/m0/s1.
What are the key properties of (2-chloroquinolin-3-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate?
(2-chloroquinolin-3-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate has a molecular weight of 394.86 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloroquinolin-3-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate is sourced from PubChem (CID 8940852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).