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

C16H31N3 — CID 171736034

IUPAC(1S,4S)-2-(1-tert-butylpiperidin-4-yl)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCCN1C[C@@H]2C[C@H]1CN2C1CCN(C(C)(C)C)CC1
InChIInChI=1S/C16H31N3/c1-5-17-11-15-10-14(17)12-19(15)13-6-8-18(9-7-13)16(2,3)4/h13-15H,5-12H2,1-4H3/t14-,15-/m0/s1
InChIKeyIFRFAWJYNVMEAN-GJZGRUSLSA-N
MW265.44 g/mol
LogP2.03
Rot. Bonds2

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

(1S,4S)-2-(1-tert-butylpiperidin-4-yl)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 171736034) has the molecular formula C16H31N3 and a molecular weight of 265.44 g/mol. Its IUPAC name is (1S,4S)-2-(1-tert-butylpiperidin-4-yl)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-(1-tert-butylpiperidin-4-yl)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane
PubChem CID171736034
Molecular FormulaC16H31N3
Molecular Weight265.44 g/mol
Exact Mass265.25
IUPAC Name(1S,4S)-2-(1-tert-butylpiperidin-4-yl)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCCN1C[C@@H]2C[C@H]1CN2C1CCN(C(C)(C)C)CC1
InChIInChI=1S/C16H31N3/c1-5-17-11-15-10-14(17)12-19(15)13-6-8-18(9-7-13)16(2,3)4/h13-15H,5-12H2,1-4H3/t14-,15-/m0/s1
InChIKeyIFRFAWJYNVMEAN-GJZGRUSLSA-N
XLogP2.03
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-(1-tert-butylpiperidin-4-yl)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-(1-tert-butylpiperidin-4-yl)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane (CID 171736034) is (1S,4S)-2-(1-tert-butylpiperidin-4-yl)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-(1-tert-butylpiperidin-4-yl)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-(1-tert-butylpiperidin-4-yl)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane is CCN1C[C@@H]2C[C@H]1CN2C1CCN(C(C)(C)C)CC1.
What is the InChIKey of (1S,4S)-2-(1-tert-butylpiperidin-4-yl)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is IFRFAWJYNVMEAN-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H31N3/c1-5-17-11-15-10-14(17)12-19(15)13-6-8-18(9-7-13)16(2,3)4/h13-15H,5-12H2,1-4H3/t14-,15-/m0/s1.
What are the key properties of (1S,4S)-2-(1-tert-butylpiperidin-4-yl)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-(1-tert-butylpiperidin-4-yl)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 265.44 g/mol, XLogP of 2.03, 2 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)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 171736034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).