9-(pyrrolidine-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one;hydrochloride

C12H20ClN3O2 — CID 119335990

IUPAC9-(pyrrolidine-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one;hydrochloride
SMILESCl.O=C1CC2CCC(CN1)N2C(=O)C1CCCN1
InChIInChI=1S/C12H19N3O2.ClH/c16-11-6-8-3-4-9(7-14-11)15(8)12(17)10-2-1-5-13-10;/h8-10,13H,1-7H2,(H,14,16);1H
InChIKeyHUQXJZSPQBXCPV-UHFFFAOYSA-N
MW273.76 g/mol
LogP0.04
Rot. Bonds1

About 9-(pyrrolidine-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one;hydrochloride

9-(pyrrolidine-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one;hydrochloride (PubChem CID 119335990) has the molecular formula C12H20ClN3O2 and a molecular weight of 273.76 g/mol. Its IUPAC name is 9-(pyrrolidine-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one;hydrochloride.

Molecular Properties

Compound Name9-(pyrrolidine-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one;hydrochloride
PubChem CID119335990
Molecular FormulaC12H20ClN3O2
Molecular Weight273.76 g/mol
Exact Mass273.12
IUPAC Name9-(pyrrolidine-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one;hydrochloride
SMILESCl.O=C1CC2CCC(CN1)N2C(=O)C1CCCN1
InChIInChI=1S/C12H19N3O2.ClH/c16-11-6-8-3-4-9(7-14-11)15(8)12(17)10-2-1-5-13-10;/h8-10,13H,1-7H2,(H,14,16);1H
InChIKeyHUQXJZSPQBXCPV-UHFFFAOYSA-N
XLogP0.04
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1R,2R)-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]cyclobutane-1-carboxylic acid
CID 129466723
(2,5-dimethylpyrrolidin-1-yl)-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride
CID 130747889
7-[(2S)-pyrrolidine-2-carbonyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79091903
4-oxo-1-(pyrrolidine-2-carbonyl)azetidine-2-carbonitrile
CID 10352582
9-(3-aminobutanoyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
CID 119805382
azetidin-2-yl(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 164661076
(1S,6R)-10-cyclopropyl-3,10-diazabicyclo[4.3.1]decan-4-one
CID 51893373
N-(5-oxopyrrolidin-3-yl)azepane-2-carboxamide
CID 106187835
pyrrolidin-1-yl(pyrrolidin-2-yl)methanone
CID 550904
(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
CID 55252779
1-[(2R)-pyrrolidine-2-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195313
1-(pyrrolidine-2-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195340

Frequently Asked Questions

What is the IUPAC name of 9-(pyrrolidine-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one;hydrochloride?
The IUPAC name of 9-(pyrrolidine-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one;hydrochloride (CID 119335990) is 9-(pyrrolidine-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one;hydrochloride.
What is the SMILES notation for 9-(pyrrolidine-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one;hydrochloride?
The canonical SMILES for 9-(pyrrolidine-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one;hydrochloride is Cl.O=C1CC2CCC(CN1)N2C(=O)C1CCCN1.
What is the InChIKey of 9-(pyrrolidine-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one;hydrochloride?
The InChIKey is HUQXJZSPQBXCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2.ClH/c16-11-6-8-3-4-9(7-14-11)15(8)12(17)10-2-1-5-13-10;/h8-10,13H,1-7H2,(H,14,16);1H.
What are the key properties of 9-(pyrrolidine-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one;hydrochloride?
9-(pyrrolidine-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one;hydrochloride has a molecular weight of 273.76 g/mol, XLogP of 0.04, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(pyrrolidine-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one;hydrochloride is sourced from PubChem (CID 119335990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).