(E)-1-[(3S)-3-(2-methylpropyl)morpholin-4-yl]-3-pyridin-3-ylprop-2-en-1-one

C16H22N2O2 — CID 95380663

IUPAC(E)-1-[(3S)-3-(2-methylpropyl)morpholin-4-yl]-3-pyridin-3-ylprop-2-en-1-one
SMILESCC(C)C[C@H]1COCCN1C(=O)/C=C/c1cccnc1
InChIInChI=1S/C16H22N2O2/c1-13(2)10-15-12-20-9-8-18(15)16(19)6-5-14-4-3-7-17-11-14/h3-7,11,13,15H,8-10,12H2,1-2H3/b6-5+/t15-/m0/s1
InChIKeyLSPWRSDAVDQCIO-NFAHFFEMSA-N
MW274.36 g/mol
LogP2.37
Rot. Bonds4

About (E)-1-[(3S)-3-(2-methylpropyl)morpholin-4-yl]-3-pyridin-3-ylprop-2-en-1-one

(E)-1-[(3S)-3-(2-methylpropyl)morpholin-4-yl]-3-pyridin-3-ylprop-2-en-1-one (PubChem CID 95380663) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is (E)-1-[(3S)-3-(2-methylpropyl)morpholin-4-yl]-3-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3S)-3-(2-methylpropyl)morpholin-4-yl]-3-pyridin-3-ylprop-2-en-1-one
PubChem CID95380663
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name(E)-1-[(3S)-3-(2-methylpropyl)morpholin-4-yl]-3-pyridin-3-ylprop-2-en-1-one
SMILESCC(C)C[C@H]1COCCN1C(=O)/C=C/c1cccnc1
InChIInChI=1S/C16H22N2O2/c1-13(2)10-15-12-20-9-8-18(15)16(19)6-5-14-4-3-7-17-11-14/h3-7,11,13,15H,8-10,12H2,1-2H3/b6-5+/t15-/m0/s1
InChIKeyLSPWRSDAVDQCIO-NFAHFFEMSA-N
XLogP2.37
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3S)-3-(2-methylpropyl)morpholin-4-yl]-3-pyridin-3-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[(3S)-3-(2-methylpropyl)morpholin-4-yl]-3-pyridin-3-ylprop-2-en-1-one (CID 95380663) is (E)-1-[(3S)-3-(2-methylpropyl)morpholin-4-yl]-3-pyridin-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3S)-3-(2-methylpropyl)morpholin-4-yl]-3-pyridin-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(3S)-3-(2-methylpropyl)morpholin-4-yl]-3-pyridin-3-ylprop-2-en-1-one is CC(C)C[C@H]1COCCN1C(=O)/C=C/c1cccnc1.
What is the InChIKey of (E)-1-[(3S)-3-(2-methylpropyl)morpholin-4-yl]-3-pyridin-3-ylprop-2-en-1-one?
The InChIKey is LSPWRSDAVDQCIO-NFAHFFEMSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-13(2)10-15-12-20-9-8-18(15)16(19)6-5-14-4-3-7-17-11-14/h3-7,11,13,15H,8-10,12H2,1-2H3/b6-5+/t15-/m0/s1.
What are the key properties of (E)-1-[(3S)-3-(2-methylpropyl)morpholin-4-yl]-3-pyridin-3-ylprop-2-en-1-one?
(E)-1-[(3S)-3-(2-methylpropyl)morpholin-4-yl]-3-pyridin-3-ylprop-2-en-1-one has a molecular weight of 274.36 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3S)-3-(2-methylpropyl)morpholin-4-yl]-3-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 95380663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).