(3S,5S)-3-amino-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-1-(2-methylpropyl)piperidin-2-one

C16H25FN2O — CID 126545846

IUPAC(3S,5S)-3-amino-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-1-(2-methylpropyl)piperidin-2-one
SMILESC=C(/C(F)=C\C=C/C)[C@@H]1C[C@H](N)C(=O)N(CC(C)C)C1
InChIInChI=1S/C16H25FN2O/c1-5-6-7-14(17)12(4)13-8-15(18)16(20)19(10-13)9-11(2)3/h5-7,11,13,15H,4,8-10,18H2,1-3H3/b6-5-,14-7+/t13-,15+/m1/s1
InChIKeyJUKUSTKPVQVZEP-ZDBLUBOLSA-N
MW280.39 g/mol
LogP2.80
Rot. Bonds5

About (3S,5S)-3-amino-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-1-(2-methylpropyl)piperidin-2-one

(3S,5S)-3-amino-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-1-(2-methylpropyl)piperidin-2-one (PubChem CID 126545846) has the molecular formula C16H25FN2O and a molecular weight of 280.39 g/mol. Its IUPAC name is (3S,5S)-3-amino-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-1-(2-methylpropyl)piperidin-2-one.

Molecular Properties

Compound Name(3S,5S)-3-amino-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-1-(2-methylpropyl)piperidin-2-one
PubChem CID126545846
Molecular FormulaC16H25FN2O
Molecular Weight280.39 g/mol
Exact Mass280.20
IUPAC Name(3S,5S)-3-amino-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-1-(2-methylpropyl)piperidin-2-one
SMILESC=C(/C(F)=C\C=C/C)[C@@H]1C[C@H](N)C(=O)N(CC(C)C)C1
InChIInChI=1S/C16H25FN2O/c1-5-6-7-14(17)12(4)13-8-15(18)16(20)19(10-13)9-11(2)3/h5-7,11,13,15H,4,8-10,18H2,1-3H3/b6-5-,14-7+/t13-,15+/m1/s1
InChIKeyJUKUSTKPVQVZEP-ZDBLUBOLSA-N
XLogP2.80
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-amino-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-1-(2-methylpropyl)piperidin-2-one?
The IUPAC name of (3S,5S)-3-amino-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-1-(2-methylpropyl)piperidin-2-one (CID 126545846) is (3S,5S)-3-amino-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-1-(2-methylpropyl)piperidin-2-one.
What is the SMILES notation for (3S,5S)-3-amino-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-1-(2-methylpropyl)piperidin-2-one?
The canonical SMILES for (3S,5S)-3-amino-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-1-(2-methylpropyl)piperidin-2-one is C=C(/C(F)=C\C=C/C)[C@@H]1C[C@H](N)C(=O)N(CC(C)C)C1.
What is the InChIKey of (3S,5S)-3-amino-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-1-(2-methylpropyl)piperidin-2-one?
The InChIKey is JUKUSTKPVQVZEP-ZDBLUBOLSA-N. The full InChI is InChI=1S/C16H25FN2O/c1-5-6-7-14(17)12(4)13-8-15(18)16(20)19(10-13)9-11(2)3/h5-7,11,13,15H,4,8-10,18H2,1-3H3/b6-5-,14-7+/t13-,15+/m1/s1.
What are the key properties of (3S,5S)-3-amino-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-1-(2-methylpropyl)piperidin-2-one?
(3S,5S)-3-amino-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-1-(2-methylpropyl)piperidin-2-one has a molecular weight of 280.39 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-amino-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-1-(2-methylpropyl)piperidin-2-one is sourced from PubChem (CID 126545846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).