1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine

C16H27F3N2O — CID 98857704

IUPAC1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine
SMILESCCO[C@@H]1C[C@@H](N2CCN([C@H](C)C(F)(F)F)CC2)C12CCC2
InChIInChI=1S/C16H27F3N2O/c1-3-22-14-11-13(15(14)5-4-6-15)21-9-7-20(8-10-21)12(2)16(17,18)19/h12-14H,3-11H2,1-2H3/t12-,13-,14-/m1/s1
InChIKeyTYPYTLPRRAWMTL-MGPQQGTHSA-N
MW320.40 g/mol
LogP2.90
Rot. Bonds4

About 1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine

1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine (PubChem CID 98857704) has the molecular formula C16H27F3N2O and a molecular weight of 320.40 g/mol. Its IUPAC name is 1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine.

Molecular Properties

Compound Name1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine
PubChem CID98857704
Molecular FormulaC16H27F3N2O
Molecular Weight320.40 g/mol
Exact Mass320.21
IUPAC Name1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine
SMILESCCO[C@@H]1C[C@@H](N2CCN([C@H](C)C(F)(F)F)CC2)C12CCC2
InChIInChI=1S/C16H27F3N2O/c1-3-22-14-11-13(15(14)5-4-6-15)21-9-7-20(8-10-21)12(2)16(17,18)19/h12-14H,3-11H2,1-2H3/t12-,13-,14-/m1/s1
InChIKeyTYPYTLPRRAWMTL-MGPQQGTHSA-N
XLogP2.90
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine?
The IUPAC name of 1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine (CID 98857704) is 1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine.
What is the SMILES notation for 1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine?
The canonical SMILES for 1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine is CCO[C@@H]1C[C@@H](N2CCN([C@H](C)C(F)(F)F)CC2)C12CCC2.
What is the InChIKey of 1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine?
The InChIKey is TYPYTLPRRAWMTL-MGPQQGTHSA-N. The full InChI is InChI=1S/C16H27F3N2O/c1-3-22-14-11-13(15(14)5-4-6-15)21-9-7-20(8-10-21)12(2)16(17,18)19/h12-14H,3-11H2,1-2H3/t12-,13-,14-/m1/s1.
What are the key properties of 1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine?
1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine has a molecular weight of 320.40 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine is sourced from PubChem (CID 98857704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).