1-[(3R,5R)-3-(2,6-dichloro-4-pyridinyl)-5-methylmorpholin-4-yl]prop-2-en-1-one

C13H14Cl2N2O2 — CID 171499534

IUPAC1-[(3R,5R)-3-(2,6-dichloro-4-pyridinyl)-5-methylmorpholin-4-yl]prop-2-en-1-one
SMILESC=CC(=O)N1[C@H](C)COC[C@H]1c1cc(Cl)nc(Cl)c1
InChIInChI=1S/C13H14Cl2N2O2/c1-3-13(18)17-8(2)6-19-7-10(17)9-4-11(14)16-12(15)5-9/h3-5,8,10H,1,6-7H2,2H3/t8-,10+/m1/s1
InChIKeyAFJAKFPZAIYZCI-SCZZXKLOSA-N
MW301.17 g/mol
LogP2.86
Rot. Bonds2

About 1-[(3R,5R)-3-(2,6-dichloro-4-pyridinyl)-5-methylmorpholin-4-yl]prop-2-en-1-one

1-[(3R,5R)-3-(2,6-dichloro-4-pyridinyl)-5-methylmorpholin-4-yl]prop-2-en-1-one (PubChem CID 171499534) has the molecular formula C13H14Cl2N2O2 and a molecular weight of 301.17 g/mol. Its IUPAC name is 1-[(3R,5R)-3-(2,6-dichloro-4-pyridinyl)-5-methylmorpholin-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R,5R)-3-(2,6-dichloro-4-pyridinyl)-5-methylmorpholin-4-yl]prop-2-en-1-one
PubChem CID171499534
Molecular FormulaC13H14Cl2N2O2
Molecular Weight301.17 g/mol
Exact Mass300.04
IUPAC Name1-[(3R,5R)-3-(2,6-dichloro-4-pyridinyl)-5-methylmorpholin-4-yl]prop-2-en-1-one
SMILESC=CC(=O)N1[C@H](C)COC[C@H]1c1cc(Cl)nc(Cl)c1
InChIInChI=1S/C13H14Cl2N2O2/c1-3-13(18)17-8(2)6-19-7-10(17)9-4-11(14)16-12(15)5-9/h3-5,8,10H,1,6-7H2,2H3/t8-,10+/m1/s1
InChIKeyAFJAKFPZAIYZCI-SCZZXKLOSA-N
XLogP2.86
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.17
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-[5-(2,6-dichloro-4-pyridinyl)-2,2-dimethylmorpholin-4-yl]prop-2-en-1-one
CID 171499540
1-[(3R)-3-[2-chloro-6-(6-methylpyrimidin-4-yl)-4-pyridinyl]-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one
CID 175632195
1-[(3R,5S)-3-(2-chloro-4-pyridinyl)-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one
CID 177307163
1-[(3R)-3-(2-chloro-6-imidazo[1,2-a]pyridin-7-yl-4-pyridinyl)-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one
CID 175632166
1-[(3R,5S)-3-(3-bromo-5-chlorophenyl)-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one
CID 171499553
(3,4-dichlorophenyl)-(3,5-dimethylmorpholin-4-yl)methanone
CID 110292311
tert-butyl N-[1-[[(3S,5R)-5-[2-(6-aminopyrimidin-4-yl)-6-chloro-4-pyridinyl]-4-prop-2-enoylmorpholine-3-carbonyl]amino]-2-methylpropan-2-yl]oxycarbonyl-N-[6-[4-[(3R,5S)-5-carbamoyl-4-prop-2-enoylmorpholin-3-yl]-6-chloro-2-pyridinyl]pyrimidin-4-yl]carbamate
CID 175633386
[(3R)-4-amino-3-methyl-1,3-dihydrofuro[3,4-c][1,7]naphthyridin-8-yl]-[(3S,5R)-3-(6-chloro-3-pyridinyl)-5-methylmorpholin-4-yl]methanone
CID 164798711
[(3R,5R)-5-(2,6-dichloro-4-pyridinyl)-4-[(4-methoxyphenyl)methyl]morpholin-3-yl]methanol
CID 171499758
1-[(3R)-3-[3-chloro-5-(2-methyltetrazol-5-yl)phenyl]morpholin-4-yl]prop-2-en-1-one
CID 171499358
(2-chloro-6,8-dimethylquinolin-3-yl)-(3,5-dimethylmorpholin-4-yl)methanone
CID 110309956
1-[(3R)-3-[3-(5-amino-6-methoxypyrazin-2-yl)-5-chlorophenyl]morpholin-4-yl]prop-2-en-1-one
CID 171499495

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R)-3-(2,6-dichloro-4-pyridinyl)-5-methylmorpholin-4-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R,5R)-3-(2,6-dichloro-4-pyridinyl)-5-methylmorpholin-4-yl]prop-2-en-1-one (CID 171499534) is 1-[(3R,5R)-3-(2,6-dichloro-4-pyridinyl)-5-methylmorpholin-4-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R,5R)-3-(2,6-dichloro-4-pyridinyl)-5-methylmorpholin-4-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R,5R)-3-(2,6-dichloro-4-pyridinyl)-5-methylmorpholin-4-yl]prop-2-en-1-one is C=CC(=O)N1[C@H](C)COC[C@H]1c1cc(Cl)nc(Cl)c1.
What is the InChIKey of 1-[(3R,5R)-3-(2,6-dichloro-4-pyridinyl)-5-methylmorpholin-4-yl]prop-2-en-1-one?
The InChIKey is AFJAKFPZAIYZCI-SCZZXKLOSA-N. The full InChI is InChI=1S/C13H14Cl2N2O2/c1-3-13(18)17-8(2)6-19-7-10(17)9-4-11(14)16-12(15)5-9/h3-5,8,10H,1,6-7H2,2H3/t8-,10+/m1/s1.
What are the key properties of 1-[(3R,5R)-3-(2,6-dichloro-4-pyridinyl)-5-methylmorpholin-4-yl]prop-2-en-1-one?
1-[(3R,5R)-3-(2,6-dichloro-4-pyridinyl)-5-methylmorpholin-4-yl]prop-2-en-1-one has a molecular weight of 301.17 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5R)-3-(2,6-dichloro-4-pyridinyl)-5-methylmorpholin-4-yl]prop-2-en-1-one is sourced from PubChem (CID 171499534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).