1-[(3R)-3-[3-chloro-5-(2-methyltetrazol-5-yl)phenyl]morpholin-4-yl]prop-2-en-1-one

C15H16ClN5O2 — CID 171499358

IUPAC1-[(3R)-3-[3-chloro-5-(2-methyltetrazol-5-yl)phenyl]morpholin-4-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCOC[C@H]1c1cc(Cl)cc(-c2nnn(C)n2)c1
InChIInChI=1S/C15H16ClN5O2/c1-3-14(22)21-4-5-23-9-13(21)10-6-11(8-12(16)7-10)15-17-19-20(2)18-15/h3,6-8,13H,1,4-5,9H2,2H3/t13-/m0/s1
InChIKeyJGGSXLHCCVSUHL-ZDUSSCGKSA-N
MW333.78 g/mol
LogP1.62
Rot. Bonds3

About 1-[(3R)-3-[3-chloro-5-(2-methyltetrazol-5-yl)phenyl]morpholin-4-yl]prop-2-en-1-one

1-[(3R)-3-[3-chloro-5-(2-methyltetrazol-5-yl)phenyl]morpholin-4-yl]prop-2-en-1-one (PubChem CID 171499358) has the molecular formula C15H16ClN5O2 and a molecular weight of 333.78 g/mol. Its IUPAC name is 1-[(3R)-3-[3-chloro-5-(2-methyltetrazol-5-yl)phenyl]morpholin-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[3-chloro-5-(2-methyltetrazol-5-yl)phenyl]morpholin-4-yl]prop-2-en-1-one
PubChem CID171499358
Molecular FormulaC15H16ClN5O2
Molecular Weight333.78 g/mol
Exact Mass333.10
IUPAC Name1-[(3R)-3-[3-chloro-5-(2-methyltetrazol-5-yl)phenyl]morpholin-4-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCOC[C@H]1c1cc(Cl)cc(-c2nnn(C)n2)c1
InChIInChI=1S/C15H16ClN5O2/c1-3-14(22)21-4-5-23-9-13(21)10-6-11(8-12(16)7-10)15-17-19-20(2)18-15/h3,6-8,13H,1,4-5,9H2,2H3/t13-/m0/s1
InChIKeyJGGSXLHCCVSUHL-ZDUSSCGKSA-N
XLogP1.62
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-3-[3-chloro-5-(4-fluorophenyl)phenyl]morpholin-4-yl]prop-2-en-1-one
CID 177307092
1-[(3R)-3-[3-chloro-5-(6-methoxypyrimidin-4-yl)phenyl]morpholin-4-yl]prop-2-en-1-one
CID 171499419
1-[(3R)-3-[3-chloro-5-(1-cyclopropylpyrazol-4-yl)phenyl]morpholin-4-yl]prop-2-en-1-one
CID 171499185
1-[(3R)-3-[3-(5-amino-6-methoxypyrazin-2-yl)-5-chlorophenyl]morpholin-4-yl]prop-2-en-1-one
CID 171499495
N-[3-chloro-5-(4-prop-2-enoylmorpholin-3-yl)phenyl]pyrimidine-2-carboxamide
CID 178016320
2-[3-[3-chloro-5-(oxan-4-yl)phenyl]morpholin-4-yl]prop-2-enal
CID 178181793
tert-butyl (3R)-3-[3-(4-amino-6-oxo-1H-1,3,5-triazin-2-yl)-5-chlorophenyl]morpholine-4-carboxylate
CID 171499389
1-[(2R)-4-acetyl-2-[3-chloro-5-(oxan-4-yl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 171499258
1-[(2R)-4-acetyl-2-[3-(5-amino-1,4-dihydropyrimidin-2-yl)-5-chlorophenyl]piperazin-1-yl]prop-2-en-1-one
CID 171499265
1-[3-[5-chloro-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]morpholin-4-yl]prop-2-en-1-one
CID 177023442
1-[3-[3-(4-aminopyrimidin-2-yl)-5-chlorophenyl]-1-oxo-1,4-thiazinan-4-yl]prop-2-en-1-one
CID 171499587
1-(3-methylmorpholin-4-yl)prop-2-en-1-one;prop-1-ene
CID 171499293

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[3-chloro-5-(2-methyltetrazol-5-yl)phenyl]morpholin-4-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[3-chloro-5-(2-methyltetrazol-5-yl)phenyl]morpholin-4-yl]prop-2-en-1-one (CID 171499358) is 1-[(3R)-3-[3-chloro-5-(2-methyltetrazol-5-yl)phenyl]morpholin-4-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[3-chloro-5-(2-methyltetrazol-5-yl)phenyl]morpholin-4-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[3-chloro-5-(2-methyltetrazol-5-yl)phenyl]morpholin-4-yl]prop-2-en-1-one is C=CC(=O)N1CCOC[C@H]1c1cc(Cl)cc(-c2nnn(C)n2)c1.
What is the InChIKey of 1-[(3R)-3-[3-chloro-5-(2-methyltetrazol-5-yl)phenyl]morpholin-4-yl]prop-2-en-1-one?
The InChIKey is JGGSXLHCCVSUHL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H16ClN5O2/c1-3-14(22)21-4-5-23-9-13(21)10-6-11(8-12(16)7-10)15-17-19-20(2)18-15/h3,6-8,13H,1,4-5,9H2,2H3/t13-/m0/s1.
What are the key properties of 1-[(3R)-3-[3-chloro-5-(2-methyltetrazol-5-yl)phenyl]morpholin-4-yl]prop-2-en-1-one?
1-[(3R)-3-[3-chloro-5-(2-methyltetrazol-5-yl)phenyl]morpholin-4-yl]prop-2-en-1-one has a molecular weight of 333.78 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[3-chloro-5-(2-methyltetrazol-5-yl)phenyl]morpholin-4-yl]prop-2-en-1-one is sourced from PubChem (CID 171499358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).