(2S)-2-(chloromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one

C7H11ClN2O — CID 146362261

IUPAC(2S)-2-(chloromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESO=C1NC2CC[C@@H](CCl)N1C2
InChIInChI=1S/C7H11ClN2O/c8-3-6-2-1-5-4-10(6)7(11)9-5/h5-6H,1-4H2,(H,9,11)/t5?,6-/m0/s1
InChIKeyTZHMZRZGPKDMOX-GDVGLLTNSA-N
MW174.63 g/mol
LogP0.78
Rot. Bonds1

About (2S)-2-(chloromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one

(2S)-2-(chloromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one (PubChem CID 146362261) has the molecular formula C7H11ClN2O and a molecular weight of 174.63 g/mol. Its IUPAC name is (2S)-2-(chloromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(2S)-2-(chloromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one
PubChem CID146362261
Molecular FormulaC7H11ClN2O
Molecular Weight174.63 g/mol
Exact Mass174.06
IUPAC Name(2S)-2-(chloromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESO=C1NC2CC[C@@H](CCl)N1C2
InChIInChI=1S/C7H11ClN2O/c8-3-6-2-1-5-4-10(6)7(11)9-5/h5-6H,1-4H2,(H,9,11)/t5?,6-/m0/s1
InChIKeyTZHMZRZGPKDMOX-GDVGLLTNSA-N
XLogP0.78
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.63
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(fluoromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146362136
(2S,5R)-2-fluoro-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146362106
(2R)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 134172897
N-(2-aminoethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 145324239
(2S,5R)-2,5-bis(chloromethyl)-1-methylpyrrolidine
CID 10997656
3-(chloromethyl)-1,4-diazabicyclo[3.2.2]nonan-2-one
CID 131075460
(4S)-4-(chloromethyl)azetidin-2-one
CID 148668649
5-(chloromethyl)-1,2,4-triazolidin-3-one
CID 71650994
(2S)-1-(benzenesulfonyl)-2-(chloromethyl)aziridine
CID 7368706
N-(2-methylsulfinyl-2-azaspiro[3.3]heptan-6-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 145375426
3-[2-(chloromethyl)azepan-1-yl]-1-methylpyrazin-2-one
CID 116638887
(1R,5S)-3-(2,2-diphenylethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 74248597

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(chloromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one?
The IUPAC name of (2S)-2-(chloromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one (CID 146362261) is (2S)-2-(chloromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (2S)-2-(chloromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (2S)-2-(chloromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one is O=C1NC2CC[C@@H](CCl)N1C2.
What is the InChIKey of (2S)-2-(chloromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one?
The InChIKey is TZHMZRZGPKDMOX-GDVGLLTNSA-N. The full InChI is InChI=1S/C7H11ClN2O/c8-3-6-2-1-5-4-10(6)7(11)9-5/h5-6H,1-4H2,(H,9,11)/t5?,6-/m0/s1.
What are the key properties of (2S)-2-(chloromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one?
(2S)-2-(chloromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one has a molecular weight of 174.63 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(chloromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 146362261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).