(3S)-3-[[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one

C16H25F3N2O2 — CID 124726403

IUPAC(3S)-3-[[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one
SMILESCCO[C@@H]1C[C@H](N[C@H]2CCCN(CC(F)(F)F)C2=O)C12CCC2
InChIInChI=1S/C16H25F3N2O2/c1-2-23-13-9-12(15(13)6-4-7-15)20-11-5-3-8-21(14(11)22)10-16(17,18)19/h11-13,20H,2-10H2,1H3/t11-,12-,13+/m0/s1
InChIKeyBUPOGOBLGZFHAH-RWMBFGLXSA-N
MW334.38 g/mol
LogP2.48
Rot. Bonds5

About (3S)-3-[[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one

(3S)-3-[[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one (PubChem CID 124726403) has the molecular formula C16H25F3N2O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is (3S)-3-[[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one.

Molecular Properties

Compound Name(3S)-3-[[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one
PubChem CID124726403
Molecular FormulaC16H25F3N2O2
Molecular Weight334.38 g/mol
Exact Mass334.19
IUPAC Name(3S)-3-[[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one
SMILESCCO[C@@H]1C[C@H](N[C@H]2CCCN(CC(F)(F)F)C2=O)C12CCC2
InChIInChI=1S/C16H25F3N2O2/c1-2-23-13-9-12(15(13)6-4-7-15)20-11-5-3-8-21(14(11)22)10-16(17,18)19/h11-13,20H,2-10H2,1H3/t11-,12-,13+/m0/s1
InChIKeyBUPOGOBLGZFHAH-RWMBFGLXSA-N
XLogP2.48
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The IUPAC name of (3S)-3-[[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one (CID 124726403) is (3S)-3-[[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one.
What is the SMILES notation for (3S)-3-[[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The canonical SMILES for (3S)-3-[[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one is CCO[C@@H]1C[C@H](N[C@H]2CCCN(CC(F)(F)F)C2=O)C12CCC2.
What is the InChIKey of (3S)-3-[[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The InChIKey is BUPOGOBLGZFHAH-RWMBFGLXSA-N. The full InChI is InChI=1S/C16H25F3N2O2/c1-2-23-13-9-12(15(13)6-4-7-15)20-11-5-3-8-21(14(11)22)10-16(17,18)19/h11-13,20H,2-10H2,1H3/t11-,12-,13+/m0/s1.
What are the key properties of (3S)-3-[[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one?
(3S)-3-[[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one has a molecular weight of 334.38 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one is sourced from PubChem (CID 124726403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).