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

C17H33N3O — CID 139363345

IUPAC(1S,4S)-2-tert-butyl-5-[1-(2-methoxyethyl)piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane
SMILESCOCCN1CCC(N2C[C@@H]3C[C@H]2CN3C(C)(C)C)CC1
InChIInChI=1S/C17H33N3O/c1-17(2,3)20-13-15-11-16(20)12-19(15)14-5-7-18(8-6-14)9-10-21-4/h14-16H,5-13H2,1-4H3/t15-,16-/m0/s1
InChIKeyNHHQHGFQKXCSIR-HOTGVXAUSA-N
MW295.47 g/mol
LogP1.65
Rot. Bonds4

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

(1S,4S)-2-tert-butyl-5-[1-(2-methoxyethyl)piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 139363345) has the molecular formula C17H33N3O and a molecular weight of 295.47 g/mol. Its IUPAC name is (1S,4S)-2-tert-butyl-5-[1-(2-methoxyethyl)piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-tert-butyl-5-[1-(2-methoxyethyl)piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane
PubChem CID139363345
Molecular FormulaC17H33N3O
Molecular Weight295.47 g/mol
Exact Mass295.26
IUPAC Name(1S,4S)-2-tert-butyl-5-[1-(2-methoxyethyl)piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane
SMILESCOCCN1CCC(N2C[C@@H]3C[C@H]2CN3C(C)(C)C)CC1
InChIInChI=1S/C17H33N3O/c1-17(2,3)20-13-15-11-16(20)12-19(15)14-5-7-18(8-6-14)9-10-21-4/h14-16H,5-13H2,1-4H3/t15-,16-/m0/s1
InChIKeyNHHQHGFQKXCSIR-HOTGVXAUSA-N
XLogP1.65
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 51.65
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-methoxyethyl)piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-tert-butyl-5-[1-(2-methoxyethyl)piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane (CID 139363345) is (1S,4S)-2-tert-butyl-5-[1-(2-methoxyethyl)piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-tert-butyl-5-[1-(2-methoxyethyl)piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-tert-butyl-5-[1-(2-methoxyethyl)piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane is COCCN1CCC(N2C[C@@H]3C[C@H]2CN3C(C)(C)C)CC1.
What is the InChIKey of (1S,4S)-2-tert-butyl-5-[1-(2-methoxyethyl)piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is NHHQHGFQKXCSIR-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H33N3O/c1-17(2,3)20-13-15-11-16(20)12-19(15)14-5-7-18(8-6-14)9-10-21-4/h14-16H,5-13H2,1-4H3/t15-,16-/m0/s1.
What are the key properties of (1S,4S)-2-tert-butyl-5-[1-(2-methoxyethyl)piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-tert-butyl-5-[1-(2-methoxyethyl)piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 295.47 g/mol, XLogP of 1.65, 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-methoxyethyl)piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 139363345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).