(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)-1-(oxan-4-yl)piperidine;2,2,2-trifluoroacetic acid

C23H32F3NO4 — CID 127022719

IUPAC(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)-1-(oxan-4-yl)piperidine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(C[C@H]2CN(C3CCOCC3)CC[C@H]2OCC2CC2)cc1
InChIInChI=1S/C21H31NO2.C2HF3O2/c1-2-4-17(5-3-1)14-19-15-22(20-9-12-23-13-10-20)11-8-21(19)24-16-18-6-7-18;3-2(4,5)1(6)7/h1-5,18-21H,6-16H2;(H,6,7)/t19-,21+;/m0./s1
InChIKeyZZDOPYLAHVOSCF-LZAGWAHOSA-N
MW443.51 g/mol
LogP4.16
Rot. Bonds6

About (3S,4R)-3-benzyl-4-(cyclopropylmethoxy)-1-(oxan-4-yl)piperidine;2,2,2-trifluoroacetic acid

(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)-1-(oxan-4-yl)piperidine;2,2,2-trifluoroacetic acid (PubChem CID 127022719) has the molecular formula C23H32F3NO4 and a molecular weight of 443.51 g/mol. Its IUPAC name is (3S,4R)-3-benzyl-4-(cyclopropylmethoxy)-1-(oxan-4-yl)piperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)-1-(oxan-4-yl)piperidine;2,2,2-trifluoroacetic acid
PubChem CID127022719
Molecular FormulaC23H32F3NO4
Molecular Weight443.51 g/mol
Exact Mass443.23
IUPAC Name(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)-1-(oxan-4-yl)piperidine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(C[C@H]2CN(C3CCOCC3)CC[C@H]2OCC2CC2)cc1
InChIInChI=1S/C21H31NO2.C2HF3O2/c1-2-4-17(5-3-1)14-19-15-22(20-9-12-23-13-10-20)11-8-21(19)24-16-18-6-7-18;3-2(4,5)1(6)7/h1-5,18-21H,6-16H2;(H,6,7)/t19-,21+;/m0./s1
InChIKeyZZDOPYLAHVOSCF-LZAGWAHOSA-N
XLogP4.16
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-benzyl-4-(cyclopropylmethoxy)-1-(oxan-4-yl)piperidine;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S,4R)-3-benzyl-4-(cyclopropylmethoxy)-1-(oxan-4-yl)piperidine;2,2,2-trifluoroacetic acid (CID 127022719) is (3S,4R)-3-benzyl-4-(cyclopropylmethoxy)-1-(oxan-4-yl)piperidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S,4R)-3-benzyl-4-(cyclopropylmethoxy)-1-(oxan-4-yl)piperidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S,4R)-3-benzyl-4-(cyclopropylmethoxy)-1-(oxan-4-yl)piperidine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(C[C@H]2CN(C3CCOCC3)CC[C@H]2OCC2CC2)cc1.
What is the InChIKey of (3S,4R)-3-benzyl-4-(cyclopropylmethoxy)-1-(oxan-4-yl)piperidine;2,2,2-trifluoroacetic acid?
The InChIKey is ZZDOPYLAHVOSCF-LZAGWAHOSA-N. The full InChI is InChI=1S/C21H31NO2.C2HF3O2/c1-2-4-17(5-3-1)14-19-15-22(20-9-12-23-13-10-20)11-8-21(19)24-16-18-6-7-18;3-2(4,5)1(6)7/h1-5,18-21H,6-16H2;(H,6,7)/t19-,21+;/m0./s1.
What are the key properties of (3S,4R)-3-benzyl-4-(cyclopropylmethoxy)-1-(oxan-4-yl)piperidine;2,2,2-trifluoroacetic acid?
(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)-1-(oxan-4-yl)piperidine;2,2,2-trifluoroacetic acid has a molecular weight of 443.51 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-benzyl-4-(cyclopropylmethoxy)-1-(oxan-4-yl)piperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).