(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-3-carboxamide;hydrochloride

C6H12ClN3O — CID 141284122

IUPAC(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-3-carboxamide;hydrochloride
SMILESCl.NC(=O)C1N[C@@H]2CN[C@H]1C2
InChIInChI=1S/C6H11N3O.ClH/c7-6(10)5-4-1-3(9-5)2-8-4;/h3-5,8-9H,1-2H2,(H2,7,10);1H/t3-,4-,5?;/m0./s1
InChIKeyDCSKKFKFUCGNNT-BYAQWBGLSA-N
MW177.63 g/mol
LogP-1.40
Rot. Bonds1

About (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-3-carboxamide;hydrochloride

(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-3-carboxamide;hydrochloride (PubChem CID 141284122) has the molecular formula C6H12ClN3O and a molecular weight of 177.63 g/mol. Its IUPAC name is (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-3-carboxamide;hydrochloride
PubChem CID141284122
Molecular FormulaC6H12ClN3O
Molecular Weight177.63 g/mol
Exact Mass177.07
IUPAC Name(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-3-carboxamide;hydrochloride
SMILESCl.NC(=O)C1N[C@@H]2CN[C@H]1C2
InChIInChI=1S/C6H11N3O.ClH/c7-6(10)5-4-1-3(9-5)2-8-4;/h3-5,8-9H,1-2H2,(H2,7,10);1H/t3-,4-,5?;/m0./s1
InChIKeyDCSKKFKFUCGNNT-BYAQWBGLSA-N
XLogP-1.40
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.63
LogP ≤ 5-1.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R)-azetidine-2,3-dicarboxamide
CID 54049662
2-azabicyclo[2.2.2]octane-3-carboxamide
CID 19876032
3,5-dimethylpiperidine-2-carboxamide
CID 173167928
(2S,4R)-azetidine-2,4-dicarboxamide
CID 14654422
ethyl 3,8-diazabicyclo[3.2.1]octane-2-carboxylate;dihydrochloride
CID 171329342
(2S)-4-hydroxypyrrolidine-2-carboxamide;hydrochloride
CID 68860939
4-methylpyrrolidine-2-carboxamide;hydrochloride
CID 175423092
1,2,3,4,4a,5,7,7a-octahydrofuro[3,4-b]pyridine-3-carboxamide
CID 175691811
ethyl (1R,2S,5S)-3,8-diazabicyclo[3.2.1]octane-2-carboxylate
CID 150564120
3-(2,5-diazabicyclo[2.2.1]heptan-3-yl)-2-azabicyclo[2.2.2]octane
CID 166935045
4-aminopyrrolidine-2-carboxamide
CID 54213841
(3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 58594265

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-3-carboxamide;hydrochloride?
The IUPAC name of (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-3-carboxamide;hydrochloride (CID 141284122) is (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-3-carboxamide;hydrochloride.
What is the SMILES notation for (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-3-carboxamide;hydrochloride?
The canonical SMILES for (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-3-carboxamide;hydrochloride is Cl.NC(=O)C1N[C@@H]2CN[C@H]1C2.
What is the InChIKey of (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-3-carboxamide;hydrochloride?
The InChIKey is DCSKKFKFUCGNNT-BYAQWBGLSA-N. The full InChI is InChI=1S/C6H11N3O.ClH/c7-6(10)5-4-1-3(9-5)2-8-4;/h3-5,8-9H,1-2H2,(H2,7,10);1H/t3-,4-,5?;/m0./s1.
What are the key properties of (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-3-carboxamide;hydrochloride?
(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-3-carboxamide;hydrochloride has a molecular weight of 177.63 g/mol, XLogP of -1.40, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-3-carboxamide;hydrochloride is sourced from PubChem (CID 141284122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).