(1S,4S)-2-tert-butyl-5-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane

C20H39N3O — CID 134335566

IUPAC(1S,4S)-2-tert-butyl-5-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)(C)OCCN1CCC(N2C[C@@H]3C[C@H]2CN3C(C)(C)C)CC1
InChIInChI=1S/C20H39N3O/c1-19(2,3)23-15-17-13-18(23)14-22(17)16-7-9-21(10-8-16)11-12-24-20(4,5)6/h16-18H,7-15H2,1-6H3/t17-,18-/m0/s1
InChIKeyAEBHVNVOQDLEFA-ROUUACIJSA-N
MW337.55 g/mol
LogP2.82
Rot. Bonds4

About (1S,4S)-2-tert-butyl-5-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane

(1S,4S)-2-tert-butyl-5-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 134335566) has the molecular formula C20H39N3O and a molecular weight of 337.55 g/mol. Its IUPAC name is (1S,4S)-2-tert-butyl-5-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-tert-butyl-5-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane
PubChem CID134335566
Molecular FormulaC20H39N3O
Molecular Weight337.55 g/mol
Exact Mass337.31
IUPAC Name(1S,4S)-2-tert-butyl-5-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)(C)OCCN1CCC(N2C[C@@H]3C[C@H]2CN3C(C)(C)C)CC1
InChIInChI=1S/C20H39N3O/c1-19(2,3)23-15-17-13-18(23)14-22(17)16-7-9-21(10-8-16)11-12-24-20(4,5)6/h16-18H,7-15H2,1-6H3/t17-,18-/m0/s1
InChIKeyAEBHVNVOQDLEFA-ROUUACIJSA-N
XLogP2.82
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.55
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-tert-butyl-5-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-tert-butyl-5-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane (CID 134335566) is (1S,4S)-2-tert-butyl-5-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-tert-butyl-5-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-tert-butyl-5-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane is CC(C)(C)OCCN1CCC(N2C[C@@H]3C[C@H]2CN3C(C)(C)C)CC1.
What is the InChIKey of (1S,4S)-2-tert-butyl-5-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is AEBHVNVOQDLEFA-ROUUACIJSA-N. The full InChI is InChI=1S/C20H39N3O/c1-19(2,3)23-15-17-13-18(23)14-22(17)16-7-9-21(10-8-16)11-12-24-20(4,5)6/h16-18H,7-15H2,1-6H3/t17-,18-/m0/s1.
What are the key properties of (1S,4S)-2-tert-butyl-5-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-tert-butyl-5-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 337.55 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-tert-butyl-5-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 134335566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).