(2S,5R)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

C7H13N3O — CID 67980023

IUPAC(2S,5R)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
SMILESNC(=O)[C@@H]1CC[C@@H]2CN1CN2
InChIInChI=1S/C7H13N3O/c8-7(11)6-2-1-5-3-10(6)4-9-5/h5-6,9H,1-4H2,(H2,8,11)/t5-,6+/m1/s1
InChIKeyNMBBWWKIQOJNKS-RITPCOANSA-N
MW155.20 g/mol
LogP-1.13
Rot. Bonds1

About (2S,5R)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

(2S,5R)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (PubChem CID 67980023) has the molecular formula C7H13N3O and a molecular weight of 155.20 g/mol. Its IUPAC name is (2S,5R)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
PubChem CID67980023
Molecular FormulaC7H13N3O
Molecular Weight155.20 g/mol
Exact Mass155.11
IUPAC Name(2S,5R)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
SMILESNC(=O)[C@@H]1CC[C@@H]2CN1CN2
InChIInChI=1S/C7H13N3O/c8-7(11)6-2-1-5-3-10(6)4-9-5/h5-6,9H,1-4H2,(H2,8,11)/t5-,6+/m1/s1
InChIKeyNMBBWWKIQOJNKS-RITPCOANSA-N
XLogP-1.13
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 5-1.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The IUPAC name of (2S,5R)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (CID 67980023) is (2S,5R)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide.
What is the SMILES notation for (2S,5R)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The canonical SMILES for (2S,5R)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is NC(=O)[C@@H]1CC[C@@H]2CN1CN2.
What is the InChIKey of (2S,5R)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The InChIKey is NMBBWWKIQOJNKS-RITPCOANSA-N. The full InChI is InChI=1S/C7H13N3O/c8-7(11)6-2-1-5-3-10(6)4-9-5/h5-6,9H,1-4H2,(H2,8,11)/t5-,6+/m1/s1.
What are the key properties of (2S,5R)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
(2S,5R)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide has a molecular weight of 155.20 g/mol, XLogP of -1.13, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is sourced from PubChem (CID 67980023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).