(3S,4R)-3-tert-butyl-1-azabicyclo[2.2.1]heptane

C10H19N — CID 66827257

IUPAC(3S,4R)-3-tert-butyl-1-azabicyclo[2.2.1]heptane
SMILESCC(C)(C)[C@H]1CN2CC[C@H]1C2
InChIInChI=1S/C10H19N/c1-10(2,3)9-7-11-5-4-8(9)6-11/h8-9H,4-7H2,1-3H3/t8-,9-/m0/s1
InChIKeyJYVVDKGXRSVBRO-IUCAKERBSA-N
MW153.27 g/mol
LogP1.98
Rot. Bonds

About (3S,4R)-3-tert-butyl-1-azabicyclo[2.2.1]heptane

(3S,4R)-3-tert-butyl-1-azabicyclo[2.2.1]heptane (PubChem CID 66827257) has the molecular formula C10H19N and a molecular weight of 153.27 g/mol. Its IUPAC name is (3S,4R)-3-tert-butyl-1-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(3S,4R)-3-tert-butyl-1-azabicyclo[2.2.1]heptane
PubChem CID66827257
Molecular FormulaC10H19N
Molecular Weight153.27 g/mol
Exact Mass153.15
IUPAC Name(3S,4R)-3-tert-butyl-1-azabicyclo[2.2.1]heptane
SMILESCC(C)(C)[C@H]1CN2CC[C@H]1C2
InChIInChI=1S/C10H19N/c1-10(2,3)9-7-11-5-4-8(9)6-11/h8-9H,4-7H2,1-3H3/t8-,9-/m0/s1
InChIKeyJYVVDKGXRSVBRO-IUCAKERBSA-N
XLogP1.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.27
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-tert-butyl-1-azabicyclo[2.2.1]heptane?
The IUPAC name of (3S,4R)-3-tert-butyl-1-azabicyclo[2.2.1]heptane (CID 66827257) is (3S,4R)-3-tert-butyl-1-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (3S,4R)-3-tert-butyl-1-azabicyclo[2.2.1]heptane?
The canonical SMILES for (3S,4R)-3-tert-butyl-1-azabicyclo[2.2.1]heptane is CC(C)(C)[C@H]1CN2CC[C@H]1C2.
What is the InChIKey of (3S,4R)-3-tert-butyl-1-azabicyclo[2.2.1]heptane?
The InChIKey is JYVVDKGXRSVBRO-IUCAKERBSA-N. The full InChI is InChI=1S/C10H19N/c1-10(2,3)9-7-11-5-4-8(9)6-11/h8-9H,4-7H2,1-3H3/t8-,9-/m0/s1.
What are the key properties of (3S,4R)-3-tert-butyl-1-azabicyclo[2.2.1]heptane?
(3S,4R)-3-tert-butyl-1-azabicyclo[2.2.1]heptane has a molecular weight of 153.27 g/mol, XLogP of 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-tert-butyl-1-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 66827257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).