methyl 3-bromo-5-cyclopropylpyrazolidine-4-carboxylate

C8H13BrN2O2 — CID 170906172

IUPACmethyl 3-bromo-5-cyclopropylpyrazolidine-4-carboxylate
SMILESCOC(=O)C1C(Br)NNC1C1CC1
InChIInChI=1S/C8H13BrN2O2/c1-13-8(12)5-6(4-2-3-4)10-11-7(5)9/h4-7,10-11H,2-3H2,1H3
InChIKeyJIOKZMXDIHWNNV-UHFFFAOYSA-N
MW249.11 g/mol
LogP0.38
Rot. Bonds2

About methyl 3-bromo-5-cyclopropylpyrazolidine-4-carboxylate

methyl 3-bromo-5-cyclopropylpyrazolidine-4-carboxylate (PubChem CID 170906172) has the molecular formula C8H13BrN2O2 and a molecular weight of 249.11 g/mol. Its IUPAC name is methyl 3-bromo-5-cyclopropylpyrazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-5-cyclopropylpyrazolidine-4-carboxylate
PubChem CID170906172
Molecular FormulaC8H13BrN2O2
Molecular Weight249.11 g/mol
Exact Mass248.02
IUPAC Namemethyl 3-bromo-5-cyclopropylpyrazolidine-4-carboxylate
SMILESCOC(=O)C1C(Br)NNC1C1CC1
InChIInChI=1S/C8H13BrN2O2/c1-13-8(12)5-6(4-2-3-4)10-11-7(5)9/h4-7,10-11H,2-3H2,1H3
InChIKeyJIOKZMXDIHWNNV-UHFFFAOYSA-N
XLogP0.38
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.11
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,4R,7R)-2-azabicyclo[2.2.1]heptane-7-carboxylate
CID 129430636
3-methoxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid
CID 58339464
methyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate
CID 67974121
dimethyl (1S,2S,3R,4S)-bicyclo[2.2.0]hexane-2,3-dicarboxylate
CID 94034772
(1S,2S,3R,4R)-3-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylate
CID 11906386
methyl 3-carbamoylbicyclo[2.2.1]heptane-2-carboxylate
CID 14331163
methyl (1R,2R,3S,4S)-3-carbamoylbicyclo[2.2.1]heptane-2-carboxylate
CID 14331165
methyl (2R,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylate;hydrochloride
CID 91825878
methyl 2-cyclohexyl-3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylate
CID 140515362
methyl 3-iodobicyclo[2.2.1]heptane-2-carboxylate
CID 134934568
CID 156722899
CID 156722899
methyl 3-oxa-7-azabicyclo[3.3.1]nonane-9-carboxylate;hydrochloride
CID 118235868

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-cyclopropylpyrazolidine-4-carboxylate?
The IUPAC name of methyl 3-bromo-5-cyclopropylpyrazolidine-4-carboxylate (CID 170906172) is methyl 3-bromo-5-cyclopropylpyrazolidine-4-carboxylate.
What is the SMILES notation for methyl 3-bromo-5-cyclopropylpyrazolidine-4-carboxylate?
The canonical SMILES for methyl 3-bromo-5-cyclopropylpyrazolidine-4-carboxylate is COC(=O)C1C(Br)NNC1C1CC1.
What is the InChIKey of methyl 3-bromo-5-cyclopropylpyrazolidine-4-carboxylate?
The InChIKey is JIOKZMXDIHWNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN2O2/c1-13-8(12)5-6(4-2-3-4)10-11-7(5)9/h4-7,10-11H,2-3H2,1H3.
What are the key properties of methyl 3-bromo-5-cyclopropylpyrazolidine-4-carboxylate?
methyl 3-bromo-5-cyclopropylpyrazolidine-4-carboxylate has a molecular weight of 249.11 g/mol, XLogP of 0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-5-cyclopropylpyrazolidine-4-carboxylate is sourced from PubChem (CID 170906172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).