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

C13H24N2 — CID 70962185

IUPAC(1S,4S)-2-tert-butyl-5-(cyclopropylmethyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)(C)N1C[C@@H]2C[C@H]1CN2CC1CC1
InChIInChI=1S/C13H24N2/c1-13(2,3)15-9-11-6-12(15)8-14(11)7-10-4-5-10/h10-12H,4-9H2,1-3H3/t11-,12-/m0/s1
InChIKeyKURXSXYODUOZHY-RYUDHWBXSA-N
MW208.35 g/mol
LogP1.95
Rot. Bonds2

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

(1S,4S)-2-tert-butyl-5-(cyclopropylmethyl)-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 70962185) has the molecular formula C13H24N2 and a molecular weight of 208.35 g/mol. Its IUPAC name is (1S,4S)-2-tert-butyl-5-(cyclopropylmethyl)-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-tert-butyl-5-(cyclopropylmethyl)-2,5-diazabicyclo[2.2.1]heptane
PubChem CID70962185
Molecular FormulaC13H24N2
Molecular Weight208.35 g/mol
Exact Mass208.19
IUPAC Name(1S,4S)-2-tert-butyl-5-(cyclopropylmethyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)(C)N1C[C@@H]2C[C@H]1CN2CC1CC1
InChIInChI=1S/C13H24N2/c1-13(2,3)15-9-11-6-12(15)8-14(11)7-10-4-5-10/h10-12H,4-9H2,1-3H3/t11-,12-/m0/s1
InChIKeyKURXSXYODUOZHY-RYUDHWBXSA-N
XLogP1.95
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.35
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-tert-butyl-5-(cyclopropylmethyl)-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-tert-butyl-5-(cyclopropylmethyl)-2,5-diazabicyclo[2.2.1]heptane (CID 70962185) is (1S,4S)-2-tert-butyl-5-(cyclopropylmethyl)-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-tert-butyl-5-(cyclopropylmethyl)-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-tert-butyl-5-(cyclopropylmethyl)-2,5-diazabicyclo[2.2.1]heptane is CC(C)(C)N1C[C@@H]2C[C@H]1CN2CC1CC1.
What is the InChIKey of (1S,4S)-2-tert-butyl-5-(cyclopropylmethyl)-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is KURXSXYODUOZHY-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H24N2/c1-13(2,3)15-9-11-6-12(15)8-14(11)7-10-4-5-10/h10-12H,4-9H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of (1S,4S)-2-tert-butyl-5-(cyclopropylmethyl)-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-tert-butyl-5-(cyclopropylmethyl)-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 208.35 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-tert-butyl-5-(cyclopropylmethyl)-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 70962185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).