[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate

C18H17ClN2O3 — CID 8936697

IUPAC[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate
SMILESCc1ccccc1/C=C/C(=O)O[C@H](C)C(=O)Nc1cccnc1Cl
InChIInChI=1S/C18H17ClN2O3/c1-12-6-3-4-7-14(12)9-10-16(22)24-13(2)18(23)21-15-8-5-11-20-17(15)19/h3-11,13H,1-2H3,(H,21,23)/b10-9+/t13-/m1/s1
InChIKeyYDYGGAPDMNQZOA-WTNCMQEWSA-N
MW344.80 g/mol
LogP3.63
Rot. Bonds5

About [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate

[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate (PubChem CID 8936697) has the molecular formula C18H17ClN2O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate
PubChem CID8936697
Molecular FormulaC18H17ClN2O3
Molecular Weight344.80 g/mol
Exact Mass344.09
IUPAC Name[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate
SMILESCc1ccccc1/C=C/C(=O)O[C@H](C)C(=O)Nc1cccnc1Cl
InChIInChI=1S/C18H17ClN2O3/c1-12-6-3-4-7-14(12)9-10-16(22)24-13(2)18(23)21-15-8-5-11-20-17(15)19/h3-11,13H,1-2H3,(H,21,23)/b10-9+/t13-/m1/s1
InChIKeyYDYGGAPDMNQZOA-WTNCMQEWSA-N
XLogP3.63
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 53.63
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'}

Analyze [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 8955650
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 8636808
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 8740033
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
CID 9001264
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate
CID 9385177
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 8936764
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 8741222
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 16567213
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate
CID 55418195
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849445
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 8973937
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607812

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate (CID 8936697) is [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate is Cc1ccccc1/C=C/C(=O)O[C@H](C)C(=O)Nc1cccnc1Cl.
What is the InChIKey of [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate?
The InChIKey is YDYGGAPDMNQZOA-WTNCMQEWSA-N. The full InChI is InChI=1S/C18H17ClN2O3/c1-12-6-3-4-7-14(12)9-10-16(22)24-13(2)18(23)21-15-8-5-11-20-17(15)19/h3-11,13H,1-2H3,(H,21,23)/b10-9+/t13-/m1/s1.
What are the key properties of [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate?
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate has a molecular weight of 344.80 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate is sourced from PubChem (CID 8936697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).