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

C19H37N3 — CID 146548381

IUPAC(1S,4S)-2-tert-butyl-5-[(1-tert-butylpiperidin-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)(C)N1CCC(CN2C[C@@H]3C[C@H]2CN3C(C)(C)C)CC1
InChIInChI=1S/C19H37N3/c1-18(2,3)21-9-7-15(8-10-21)12-20-13-17-11-16(20)14-22(17)19(4,5)6/h15-17H,7-14H2,1-6H3/t16-,17-/m0/s1
InChIKeyRGYSRSGSCHLQLI-IRXDYDNUSA-N
MW307.53 g/mol
LogP3.05
Rot. Bonds2

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

(1S,4S)-2-tert-butyl-5-[(1-tert-butylpiperidin-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 146548381) has the molecular formula C19H37N3 and a molecular weight of 307.53 g/mol. Its IUPAC name is (1S,4S)-2-tert-butyl-5-[(1-tert-butylpiperidin-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-tert-butyl-5-[(1-tert-butylpiperidin-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane
PubChem CID146548381
Molecular FormulaC19H37N3
Molecular Weight307.53 g/mol
Exact Mass307.30
IUPAC Name(1S,4S)-2-tert-butyl-5-[(1-tert-butylpiperidin-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)(C)N1CCC(CN2C[C@@H]3C[C@H]2CN3C(C)(C)C)CC1
InChIInChI=1S/C19H37N3/c1-18(2,3)21-9-7-15(8-10-21)12-20-13-17-11-16(20)14-22(17)19(4,5)6/h15-17H,7-14H2,1-6H3/t16-,17-/m0/s1
InChIKeyRGYSRSGSCHLQLI-IRXDYDNUSA-N
XLogP3.05
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.53
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-tert-butyl-5-[(1-tert-butylpiperidin-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-tert-butyl-5-[(1-tert-butylpiperidin-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane (CID 146548381) is (1S,4S)-2-tert-butyl-5-[(1-tert-butylpiperidin-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-tert-butyl-5-[(1-tert-butylpiperidin-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-tert-butyl-5-[(1-tert-butylpiperidin-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane is CC(C)(C)N1CCC(CN2C[C@@H]3C[C@H]2CN3C(C)(C)C)CC1.
What is the InChIKey of (1S,4S)-2-tert-butyl-5-[(1-tert-butylpiperidin-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is RGYSRSGSCHLQLI-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H37N3/c1-18(2,3)21-9-7-15(8-10-21)12-20-13-17-11-16(20)14-22(17)19(4,5)6/h15-17H,7-14H2,1-6H3/t16-,17-/m0/s1.
What are the key properties of (1S,4S)-2-tert-butyl-5-[(1-tert-butylpiperidin-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-tert-butyl-5-[(1-tert-butylpiperidin-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 307.53 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-tert-butyl-5-[(1-tert-butylpiperidin-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 146548381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).