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

C17H34N2O2 — CID 134335520

IUPAC(1S,4S)-2,5-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)(C)OCCN1C[C@@H]2C[C@H]1CN2CCOC(C)(C)C
InChIInChI=1S/C17H34N2O2/c1-16(2,3)20-9-7-18-12-15-11-14(18)13-19(15)8-10-21-17(4,5)6/h14-15H,7-13H2,1-6H3/t14-,15-/m0/s1
InChIKeyKWNIXGNMNAIYHM-GJZGRUSLSA-N
MW298.47 g/mol
LogP2.38
Rot. Bonds6

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

(1S,4S)-2,5-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 134335520) has the molecular formula C17H34N2O2 and a molecular weight of 298.47 g/mol. Its IUPAC name is (1S,4S)-2,5-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2,5-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane
PubChem CID134335520
Molecular FormulaC17H34N2O2
Molecular Weight298.47 g/mol
Exact Mass298.26
IUPAC Name(1S,4S)-2,5-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)(C)OCCN1C[C@@H]2C[C@H]1CN2CCOC(C)(C)C
InChIInChI=1S/C17H34N2O2/c1-16(2,3)20-9-7-18-12-15-11-14(18)13-19(15)8-10-21-17(4,5)6/h14-15H,7-13H2,1-6H3/t14-,15-/m0/s1
InChIKeyKWNIXGNMNAIYHM-GJZGRUSLSA-N
XLogP2.38
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2,5-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2,5-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane (CID 134335520) is (1S,4S)-2,5-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2,5-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2,5-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane is CC(C)(C)OCCN1C[C@@H]2C[C@H]1CN2CCOC(C)(C)C.
What is the InChIKey of (1S,4S)-2,5-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is KWNIXGNMNAIYHM-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H34N2O2/c1-16(2,3)20-9-7-18-12-15-11-14(18)13-19(15)8-10-21-17(4,5)6/h14-15H,7-13H2,1-6H3/t14-,15-/m0/s1.
What are the key properties of (1S,4S)-2,5-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2,5-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 298.47 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2,5-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 134335520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).