(1S,4S)-2-[(1-tert-butylpiperidin-4-yl)methyl]-5-ethyl-2,5-diazabicyclo[2.2.1]heptane

C17H33N3 — CID 146549043

IUPAC(1S,4S)-2-[(1-tert-butylpiperidin-4-yl)methyl]-5-ethyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCCN1C[C@@H]2C[C@H]1CN2CC1CCN(C(C)(C)C)CC1
InChIInChI=1S/C17H33N3/c1-5-18-12-16-10-15(18)13-19(16)11-14-6-8-20(9-7-14)17(2,3)4/h14-16H,5-13H2,1-4H3/t15-,16-/m0/s1
InChIKeyJWENXNCTSDBWQV-HOTGVXAUSA-N
MW279.47 g/mol
LogP2.28
Rot. Bonds3

About (1S,4S)-2-[(1-tert-butylpiperidin-4-yl)methyl]-5-ethyl-2,5-diazabicyclo[2.2.1]heptane

(1S,4S)-2-[(1-tert-butylpiperidin-4-yl)methyl]-5-ethyl-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 146549043) has the molecular formula C17H33N3 and a molecular weight of 279.47 g/mol. Its IUPAC name is (1S,4S)-2-[(1-tert-butylpiperidin-4-yl)methyl]-5-ethyl-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-[(1-tert-butylpiperidin-4-yl)methyl]-5-ethyl-2,5-diazabicyclo[2.2.1]heptane
PubChem CID146549043
Molecular FormulaC17H33N3
Molecular Weight279.47 g/mol
Exact Mass279.27
IUPAC Name(1S,4S)-2-[(1-tert-butylpiperidin-4-yl)methyl]-5-ethyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCCN1C[C@@H]2C[C@H]1CN2CC1CCN(C(C)(C)C)CC1
InChIInChI=1S/C17H33N3/c1-5-18-12-16-10-15(18)13-19(16)11-14-6-8-20(9-7-14)17(2,3)4/h14-16H,5-13H2,1-4H3/t15-,16-/m0/s1
InChIKeyJWENXNCTSDBWQV-HOTGVXAUSA-N
XLogP2.28
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,4S)-2-[(1-tert-butylpiperidin-4-yl)methyl]-5-ethyl-2,5-diazabicyclo[2.2.1]heptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-[(1-tert-butylpiperidin-4-yl)methyl]-5-ethyl-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-[(1-tert-butylpiperidin-4-yl)methyl]-5-ethyl-2,5-diazabicyclo[2.2.1]heptane (CID 146549043) is (1S,4S)-2-[(1-tert-butylpiperidin-4-yl)methyl]-5-ethyl-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-[(1-tert-butylpiperidin-4-yl)methyl]-5-ethyl-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-[(1-tert-butylpiperidin-4-yl)methyl]-5-ethyl-2,5-diazabicyclo[2.2.1]heptane is CCN1C[C@@H]2C[C@H]1CN2CC1CCN(C(C)(C)C)CC1.
What is the InChIKey of (1S,4S)-2-[(1-tert-butylpiperidin-4-yl)methyl]-5-ethyl-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is JWENXNCTSDBWQV-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H33N3/c1-5-18-12-16-10-15(18)13-19(16)11-14-6-8-20(9-7-14)17(2,3)4/h14-16H,5-13H2,1-4H3/t15-,16-/m0/s1.
What are the key properties of (1S,4S)-2-[(1-tert-butylpiperidin-4-yl)methyl]-5-ethyl-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-[(1-tert-butylpiperidin-4-yl)methyl]-5-ethyl-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 279.47 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-[(1-tert-butylpiperidin-4-yl)methyl]-5-ethyl-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 146549043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).