2-bromo-1-[(2S)-2-(5-cyclopropyl-1,2,4-oxadiazole-3-carbonyl)pyrrolidin-1-yl]ethanone

C12H14BrN3O3 — CID 142672803

IUPAC2-bromo-1-[(2S)-2-(5-cyclopropyl-1,2,4-oxadiazole-3-carbonyl)pyrrolidin-1-yl]ethanone
SMILESO=C(c1noc(C2CC2)n1)[C@@H]1CCCN1C(=O)CBr
InChIInChI=1S/C12H14BrN3O3/c13-6-9(17)16-5-1-2-8(16)10(18)11-14-12(19-15-11)7-3-4-7/h7-8H,1-6H2/t8-/m0/s1
InChIKeyMLRRKCWOKMTCMM-QMMMGPOBSA-N
MW328.17 g/mol
LogP1.52
Rot. Bonds4

About 2-bromo-1-[(2S)-2-(5-cyclopropyl-1,2,4-oxadiazole-3-carbonyl)pyrrolidin-1-yl]ethanone

2-bromo-1-[(2S)-2-(5-cyclopropyl-1,2,4-oxadiazole-3-carbonyl)pyrrolidin-1-yl]ethanone (PubChem CID 142672803) has the molecular formula C12H14BrN3O3 and a molecular weight of 328.17 g/mol. Its IUPAC name is 2-bromo-1-[(2S)-2-(5-cyclopropyl-1,2,4-oxadiazole-3-carbonyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[(2S)-2-(5-cyclopropyl-1,2,4-oxadiazole-3-carbonyl)pyrrolidin-1-yl]ethanone
PubChem CID142672803
Molecular FormulaC12H14BrN3O3
Molecular Weight328.17 g/mol
Exact Mass327.02
IUPAC Name2-bromo-1-[(2S)-2-(5-cyclopropyl-1,2,4-oxadiazole-3-carbonyl)pyrrolidin-1-yl]ethanone
SMILESO=C(c1noc(C2CC2)n1)[C@@H]1CCCN1C(=O)CBr
InChIInChI=1S/C12H14BrN3O3/c13-6-9(17)16-5-1-2-8(16)10(18)11-14-12(19-15-11)7-3-4-7/h7-8H,1-6H2/t8-/m0/s1
InChIKeyMLRRKCWOKMTCMM-QMMMGPOBSA-N
XLogP1.52
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(2-bromoacetyl)pyrrolidine-2-carboxamide
CID 11042691
2-bromo-1-[2-(piperidine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 102537702
2-[(1-methoxy-2-methylpropan-2-yl)amino]-1-[2-(5-methyl-1,2,4-oxadiazole-3-carbonyl)pyrrolidin-1-yl]ethanone
CID 11209540
N,N-dicyclohexyl-5-cyclopropyl-1,2,4-oxadiazole-3-carboxamide
CID 70678400
1-[2-(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)pyrrolidin-1-yl]-2-[[1-(hydroxymethyl)cyclopentyl]amino]ethanone
CID 11211142
methyl 2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 91783670
1-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 166406186
2-[(2S)-2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 129461982
5-cyclopropyl-N-(methylaminomethyl)-1,2,4-oxadiazole-3-carboxamide
CID 146826444
1-[(2R)-2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 97001958
5-(thiepan-4-yl)-1,2,4-oxadiazole-3-carboxylic acid
CID 165485101
ethyl 5-cyclopentyl-1,2,4-oxadiazole-3-carboxylate
CID 63379547

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[(2S)-2-(5-cyclopropyl-1,2,4-oxadiazole-3-carbonyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-bromo-1-[(2S)-2-(5-cyclopropyl-1,2,4-oxadiazole-3-carbonyl)pyrrolidin-1-yl]ethanone (CID 142672803) is 2-bromo-1-[(2S)-2-(5-cyclopropyl-1,2,4-oxadiazole-3-carbonyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[(2S)-2-(5-cyclopropyl-1,2,4-oxadiazole-3-carbonyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-bromo-1-[(2S)-2-(5-cyclopropyl-1,2,4-oxadiazole-3-carbonyl)pyrrolidin-1-yl]ethanone is O=C(c1noc(C2CC2)n1)[C@@H]1CCCN1C(=O)CBr.
What is the InChIKey of 2-bromo-1-[(2S)-2-(5-cyclopropyl-1,2,4-oxadiazole-3-carbonyl)pyrrolidin-1-yl]ethanone?
The InChIKey is MLRRKCWOKMTCMM-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14BrN3O3/c13-6-9(17)16-5-1-2-8(16)10(18)11-14-12(19-15-11)7-3-4-7/h7-8H,1-6H2/t8-/m0/s1.
What are the key properties of 2-bromo-1-[(2S)-2-(5-cyclopropyl-1,2,4-oxadiazole-3-carbonyl)pyrrolidin-1-yl]ethanone?
2-bromo-1-[(2S)-2-(5-cyclopropyl-1,2,4-oxadiazole-3-carbonyl)pyrrolidin-1-yl]ethanone has a molecular weight of 328.17 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[(2S)-2-(5-cyclopropyl-1,2,4-oxadiazole-3-carbonyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 142672803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).