(E)-5-(dimethylamino)-1-[(3S)-1-propan-2-ylpiperidin-3-yl]pent-3-en-2-one

C15H28N2O — CID 147546330

IUPAC(E)-5-(dimethylamino)-1-[(3S)-1-propan-2-ylpiperidin-3-yl]pent-3-en-2-one
SMILESCC(C)N1CCC[C@@H](CC(=O)/C=C/CN(C)C)C1
InChIInChI=1S/C15H28N2O/c1-13(2)17-10-5-7-14(12-17)11-15(18)8-6-9-16(3)4/h6,8,13-14H,5,7,9-12H2,1-4H3/b8-6+/t14-/m0/s1
InChIKeyFPWZJGWJRVLXET-OWNNVSBGSA-N
MW252.40 g/mol
LogP2.18
Rot. Bonds6

About (E)-5-(dimethylamino)-1-[(3S)-1-propan-2-ylpiperidin-3-yl]pent-3-en-2-one

(E)-5-(dimethylamino)-1-[(3S)-1-propan-2-ylpiperidin-3-yl]pent-3-en-2-one (PubChem CID 147546330) has the molecular formula C15H28N2O and a molecular weight of 252.40 g/mol. Its IUPAC name is (E)-5-(dimethylamino)-1-[(3S)-1-propan-2-ylpiperidin-3-yl]pent-3-en-2-one.

Molecular Properties

Compound Name(E)-5-(dimethylamino)-1-[(3S)-1-propan-2-ylpiperidin-3-yl]pent-3-en-2-one
PubChem CID147546330
Molecular FormulaC15H28N2O
Molecular Weight252.40 g/mol
Exact Mass252.22
IUPAC Name(E)-5-(dimethylamino)-1-[(3S)-1-propan-2-ylpiperidin-3-yl]pent-3-en-2-one
SMILESCC(C)N1CCC[C@@H](CC(=O)/C=C/CN(C)C)C1
InChIInChI=1S/C15H28N2O/c1-13(2)17-10-5-7-14(12-17)11-15(18)8-6-9-16(3)4/h6,8,13-14H,5,7,9-12H2,1-4H3/b8-6+/t14-/m0/s1
InChIKeyFPWZJGWJRVLXET-OWNNVSBGSA-N
XLogP2.18
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 52.18
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)-5-(dimethylamino)-1-[(3S)-1-propan-2-ylpiperidin-3-yl]pent-3-en-2-one?
The IUPAC name of (E)-5-(dimethylamino)-1-[(3S)-1-propan-2-ylpiperidin-3-yl]pent-3-en-2-one (CID 147546330) is (E)-5-(dimethylamino)-1-[(3S)-1-propan-2-ylpiperidin-3-yl]pent-3-en-2-one.
What is the SMILES notation for (E)-5-(dimethylamino)-1-[(3S)-1-propan-2-ylpiperidin-3-yl]pent-3-en-2-one?
The canonical SMILES for (E)-5-(dimethylamino)-1-[(3S)-1-propan-2-ylpiperidin-3-yl]pent-3-en-2-one is CC(C)N1CCC[C@@H](CC(=O)/C=C/CN(C)C)C1.
What is the InChIKey of (E)-5-(dimethylamino)-1-[(3S)-1-propan-2-ylpiperidin-3-yl]pent-3-en-2-one?
The InChIKey is FPWZJGWJRVLXET-OWNNVSBGSA-N. The full InChI is InChI=1S/C15H28N2O/c1-13(2)17-10-5-7-14(12-17)11-15(18)8-6-9-16(3)4/h6,8,13-14H,5,7,9-12H2,1-4H3/b8-6+/t14-/m0/s1.
What are the key properties of (E)-5-(dimethylamino)-1-[(3S)-1-propan-2-ylpiperidin-3-yl]pent-3-en-2-one?
(E)-5-(dimethylamino)-1-[(3S)-1-propan-2-ylpiperidin-3-yl]pent-3-en-2-one has a molecular weight of 252.40 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(dimethylamino)-1-[(3S)-1-propan-2-ylpiperidin-3-yl]pent-3-en-2-one is sourced from PubChem (CID 147546330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).