1-benzyl-N-[(1S,5R,6S,7S)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]piperidin-4-amine

C20H30N2O — CID 164639303

IUPAC1-benzyl-N-[(1S,5R,6S,7S)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]piperidin-4-amine
SMILESCC[C@H]1[C@H](NC2CCN(Cc3ccccc3)CC2)[C@H]2CCO[C@H]21
InChIInChI=1S/C20H30N2O/c1-2-17-19(18-10-13-23-20(17)18)21-16-8-11-22(12-9-16)14-15-6-4-3-5-7-15/h3-7,16-21H,2,8-14H2,1H3/t17-,18+,19-,20-/m0/s1
InChIKeyNWBSGPIBPBIMIZ-YRPNKDGESA-N
MW314.47 g/mol
LogP3.05
Rot. Bonds5

About 1-benzyl-N-[(1S,5R,6S,7S)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]piperidin-4-amine

1-benzyl-N-[(1S,5R,6S,7S)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]piperidin-4-amine (PubChem CID 164639303) has the molecular formula C20H30N2O and a molecular weight of 314.47 g/mol. Its IUPAC name is 1-benzyl-N-[(1S,5R,6S,7S)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]piperidin-4-amine.

Molecular Properties

Compound Name1-benzyl-N-[(1S,5R,6S,7S)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]piperidin-4-amine
PubChem CID164639303
Molecular FormulaC20H30N2O
Molecular Weight314.47 g/mol
Exact Mass314.24
IUPAC Name1-benzyl-N-[(1S,5R,6S,7S)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]piperidin-4-amine
SMILESCC[C@H]1[C@H](NC2CCN(Cc3ccccc3)CC2)[C@H]2CCO[C@H]21
InChIInChI=1S/C20H30N2O/c1-2-17-19(18-10-13-23-20(17)18)21-16-8-11-22(12-9-16)14-15-6-4-3-5-7-15/h3-7,16-21H,2,8-14H2,1H3/t17-,18+,19-,20-/m0/s1
InChIKeyNWBSGPIBPBIMIZ-YRPNKDGESA-N
XLogP3.05
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(1S,5R,6S,7S)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]piperidin-4-amine?
The IUPAC name of 1-benzyl-N-[(1S,5R,6S,7S)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]piperidin-4-amine (CID 164639303) is 1-benzyl-N-[(1S,5R,6S,7S)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]piperidin-4-amine.
What is the SMILES notation for 1-benzyl-N-[(1S,5R,6S,7S)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]piperidin-4-amine?
The canonical SMILES for 1-benzyl-N-[(1S,5R,6S,7S)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]piperidin-4-amine is CC[C@H]1[C@H](NC2CCN(Cc3ccccc3)CC2)[C@H]2CCO[C@H]21.
What is the InChIKey of 1-benzyl-N-[(1S,5R,6S,7S)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]piperidin-4-amine?
The InChIKey is NWBSGPIBPBIMIZ-YRPNKDGESA-N. The full InChI is InChI=1S/C20H30N2O/c1-2-17-19(18-10-13-23-20(17)18)21-16-8-11-22(12-9-16)14-15-6-4-3-5-7-15/h3-7,16-21H,2,8-14H2,1H3/t17-,18+,19-,20-/m0/s1.
What are the key properties of 1-benzyl-N-[(1S,5R,6S,7S)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]piperidin-4-amine?
1-benzyl-N-[(1S,5R,6S,7S)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]piperidin-4-amine has a molecular weight of 314.47 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(1S,5R,6S,7S)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]piperidin-4-amine is sourced from PubChem (CID 164639303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).